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Microsoft powerpoint - 3dg2

1. JMOL shows initially generated structure. You can have better structure by clicking “Minimize Molecules”. But it requires your patient to see the re 2. “Save file” saves initially generated structure in mol2 format. To save minimized structure, “Show->Extract MOL data” option in JMOL. 1 3D structures without any spoiled fragments 2 which has all correct chiral centers3 Chirality error among plausible 3D structures generated4 after geometry optimization using MM2 force field (Chemscript module) C[[email protected]@]1(O)C[[email protected]@]23C[[email protected]@H](O)[[email protected]]4(O)[[email protected]](C[[email protected]@H](O)C4(C)C)[[email protected]](C)(O)[[email protected]]2CC[[email protected]]1[[email protected]]3O GrayanotoxinIII CC(=C)[[email protected]]1O[[email protected]]2CC[[email protected]@]3(C)[[email protected]@](O)(CC[[email protected]]4[[email protected]]5OC(C)(C)[[email protected]@H]6C[[email protected]@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[[email protected]@]67O)[[email protected]]34C)[[email protected]]32O[[email protected]@H]3[[email protected]@H]1O PenitremA C[[email protected]]1(CO)[[email protected]](O)CC[[email protected]]2(C)[[email protected]]1CC[[email protected]@H]1C[[email protected]@H]3C[[email protected]]21CC[[email protected]]3(O)CO Aphidicolin COc1ccc(cc1OC)C(=O)O[[email protected]@H]1CC[[email protected]]2(C)[[email protected]]3CC[[email protected]]4[[email protected]@]5(O)C[[email protected]@H](O)[[email protected]]6(O)[[email protected]@H](CN7C[[email protected]](C)CC[[email protected]]7[[email protected]@]6(C)O)[[email protected]@]5(O)C[[email protected]@]24O[[email protected]]13O VERATRIDINE C[[email protected]@H]1CCC[[email protected]](O)C=CC(=O)O[[email protected]]23[[email protected]@H](C=CC1)[[email protected]@H](O)C(=C)[[email protected]@H](C)[[email protected]]2[[email protected]@H](Cc1ccccc1)NC3=O cytochalasinD CC[[email protected]]1(O)C[[email protected]@H]2CN(CCc3c([nH]c4ccccc34)[[email protected]@](C2)(C(=O)OC)c2cc3c(cc2OC)N(C)[[email protected]@H]2[[email protected]](O)([[email protected]](C(=O)OC)[[email protected]@]4(CC)C=CCN5CC[[email protected]@]32[[email protected]@H]45)C(=O)OC)C1 vinblastine CC(C)[[email protected]@]1(O)[[email protected]@H](OC(=O)c2ccc[nH]2)[[email protected]@]2(O)[[email protected]@]3(C)C[[email protected]@]4(O)O[[email protected]]5([[email protected]@H](O)[[email protected]](C)CC[[email protected]]35O)[[email protected]]2(O)[[email protected]@]14C RYANODINE C1CCC(CC1)\N=C(/[NH+]C1C2CC3CC(C2)CC1C3)N1CCOCC1 U-37883A CCN1C[[email protected]@]2(COC)[[email protected]](O)C[[email protected]](OC)[[email protected]]34[[email protected]@H]5C[[email protected]@]6(O)[[email protected]@H](OC)[[email protected]@H](O)[[email protected]@](OC(=O)C)([[email protected]@H]5[[email protected]]6OC(=O)c5ccccc5)[[email protected]@H]([[email protected]@H](OC)[[email protected]]23)[[email protected]@H]14 aconitine CC[[email protected]@]12CCCN3CCc4c([[email protected]]13)n(c1ccccc41)[[email protected]@](O)(C2)C(=O)OC vincamine Oc1ccc2C[[email protected]@H]3N(CC[[email protected]]45[[email protected]@H](Oc1c24)C(=O)CC[[email protected]@]35O)CC=C naloxone COc1ccc2C[[email protected]]3[[email protected]]4CCCC[[email protected]]4(CCN3C)c2c1 dextromethorphan CC(C)CC(=O)O[[email protected]]1[[email protected]](O[[email protected]@H]2C[[email protected]@H]([[email protected]]3CC[[email protected]]45C[[email protected]](CC[[email protected]@H]4[[email protected]@]3(C)C2)C(=C)[[email protected]]5O)C(=O)O)O[[email protected]](CO)[[email protected]](OS(=O)(=O)[O-])[[email protected]]1OS(=O)(=O)[O-] atractyloside O[[email protected]]1CC[[email protected]]2(O)[[email protected]]3Cc4ccc(O)c5O[[email protected]]1[[email protected]@]2(CCN3CC1CCC1)c45 nalbuphine CC[[email protected]@]12CCCN3CCc4c([[email protected]]13)n(C(=O)C2)c1ccccc41 eburnamonine CO[[email protected]@H]1C[[email protected]](O[[email protected]](C)[[email protected]@H]1O)O[[email protected]@H]1[[email protected]@H](C)C=CC=C2CO[[email protected]]3CC(=C[CH](C(=O)O[CH]4C[[email protected]@H](CC=C1C)O[C]1(CC[CH](C)[[email protected]@H](O1)C1CCCCC1)C4)[C]23O)C selamectin O=C1C[[email protected]@H]2OCC=C3CN4CC[[email protected]]56[[email protected]@H]4C[[email protected]]3[[email protected]]2[[email protected]@H]5N1c1ccccc61 strychnine Oc1ccc2C[[email protected]@H]3N(CC[[email protected]]45[[email protected]@H](Oc1c24)C(=O)CC[[email protected]@]35O)CC1CC1 naltrexone CC[[email protected]]1[[email protected]@H](O)N2[[email protected]]3C[[email protected]]1[[email protected]]1[[email protected]](O)[[email protected]@]4(C[[email protected]]21)[[email protected]@H]3N(C)c1ccccc41 ajmaline COc1ccc2CN(C)CC[[email protected]]34C=C[[email protected]@H](O)C[[email protected]]3Oc1c24 galanthamine CC(=C)[[email protected]@H]1[[email protected]]2OC(=O)[[email protected]@H]1[[email protected]]1(O)C[[email protected]@H]3O[[email protected]@]43C(=O)O[[email protected]@H]2[[email protected]]14C picrotoxinin C[[email protected]]1CC[[email protected]@H]2[[email protected]](C)C(=O)O[[email protected]@H]3O[[email protected]]4(C)CC[[email protected]@H]1[[email protected]]23OO4 artemisinin CC[[email protected]](C)[[email protected]]1O[[email protected]@]2(C[[email protected]]3C[[email protected]@H](CC=C(C)[[email protected]](O[[email protected]]4C[[email protected]@H](OC)[[email protected]@H](O[[email protected]@H]5C[[email protected]@H](OC)[[email protected]@H](O)[[email protected]@H](C)O5)[[email protected]@H](C)O4)[[email protected]@H](C)C=CC=C4CO[[email protected]]5[[email protected]@H](O)C(=C[CH](C(=O)O3)[C]45O)C)O2)C=C[[email protected]@H]1C avermectinB1 COC1=C[[email protected]](C)[[email protected]@H]2C[[email protected]]3OC(=O)C[[email protected]]4C(=C(OC)C(=O)[CH]([C]34C)[[email protected]@]2(C)C1=O)C quassin CC[[email protected]](C)C(=O)O[[email protected]@H]1[[email protected]](O)[[email protected]]2[[email protected]](CN3C[[email protected]](C)CC[[email protected]@H]3[[email protected]]2(C)O)[[email protected]]2C[[email protected]]34O[[email protected]@]5(O)[[email protected]](CC[[email protected]@]3(C)[[email protected]]5[[email protected]@H](OC(=O)C)[[email protected]@H](OC(=O)C)[[email protected]]4[[email protected]@]12O)OC(=O)[[email protected]@](C)(O)[[email protected]@H](C)O protoveratrineB CC(C)(O)[[email protected]]1[[email protected]]2OC(=O)[[email protected]@H]1[[email protected]]1(O)C[[email protected]@H]3O[[email protected]@]43C(=O)O[[email protected]@H]2[[email protected]]14C picrotin CC[[email protected]@H](C)C(=O)O[[email protected]@H]1[[email protected]](O)[[email protected]]2[[email protected]](CN3C[[email protected]](C)CC[[email protected]@H]3[[email protected]]2(C)O)[[email protected]]2C[[email protected]]34O[[email protected]@] C\C=C(/C)C(=O)O[[email protected]@H]1CC[[email protected]]2(C)[[email protected]]3CC[[email protected]]4[[email protected]@]5(O)C[[email protected]@H](O)[[email protected]]6(O)[[email protected]@H](CN7C[[email protected]](C)CC[[email protected]@H]7[[email protected]@]6(C)O)[[email protected]@]5(O)C[[email protected]@]24O[[email protected]]13O veratrine COC(=O)[[email protected]]1(O)OC[[email protected]]23[[email protected]@H](C[[email protected]](OC(=O)C)[[email protected]]4(CO[[email protected]@H]([[email protected]](O)[[email protected]@](C)([[email protected]@H]12)[[email protected]@]12O[[email protected]]1(C)[[email protected]]1C[[email protected]@H]2O[[email protected]@H]2OC=C[[email protected]@]12O)[[email protected]]34)C(=O)OC)OC(=O)/C(=C/C)C azadirachtin C[[email protected]@H]1C(=O)O[[email protected]@H]2CCN3CC=C(COC(=O)[[email protected]@](C)(O)[[email protected]]1(C)O)[[email protected]]23 monocrotaline CO[[email protected]@]12CC[[email protected]]3(C[[email protected]@H]1[[email protected]](C)(O)C(C)(C)C)[[email protected]@H]1Cc4ccc(O)c5O[[email protected]@H]2[[email protected]@]3(CCN1CC1CC1)c45 buprenorphine COc1ccc2C[[email protected]@H]3[[email protected]]4C=C[[email protected]](O)[[email protected]@H]5Oc1c2[[email protected]]45CCN3C codeine CN1CC[[email protected]]23[[email protected]]4CCC(=O)[[email protected]@H]2Oc2c(O)ccc(C[[email protected]@H]14)c32 hydromorphone CN1CC[[email protected]]23[[email protected]@H]4Oc5c(O)ccc(C[[email protected]@H]1[[email protected]]2C=C[[email protected]@H]4O)c35 morphine C\C(=C/CC[C]1(C)Oc2c(C\C=C(/C)C)c3O[C]45[CH]6C[[email protected]](C=C4C(=O)c3c(O)c2C=C1)C(=O)[C]5(C\C=C(/C)C(=O)O)OC6(C)C)C gambogicacid CC(=O)O[[email protected]@H]1C[[email protected]@H]2C(C)(C)C(=O)C=C[[email protected]]2(C)[[email protected]@H]2CC[[email protected]@]3(C)[[email protected]@H](OC(=O)[[email protected]]4O[[email protected]@]34[[email protected]]12C)c1ccoc1 gedunin CCC1=C[[email protected]@H]2CN(C1)Cc1c([nH]c3ccccc13)[[email protected]@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[[email protected]@H]1[[email protected]@](O)([[email protected]@H](OC(=O)C)[[email protected]@]3(CC)C=CCN4CC[[email protected]@]21[[email protected]@H]34)C(=O)OC vinorelbine Oc1ccc2C[[email protected]]3N(CC[[email protected]@]4(CCCC[[email protected]@]34O)c2c1)CC1CCC1 butorphanol C[[email protected]]12CCc3occc3[[email protected]]1CC[[email protected]@]13C[[email protected]](CC[[email protected]]21)[[email protected]@](O)(CO)C3 cafestol CC(C)c1cc2[[email protected]@H]3C[[email protected]]4C(C)(C)CCC[[email protected]]4(C(=O)O3)c2c(O)c1O carnosol C[[email protected]@H]1CCC[[email protected]](O)C=CC(=O)O[[email protected]]23[[email protected]]([[email protected]@H](C)C(=C)C(=O)[[email protected]@H]2C=CC1)[[email protected]](Cc1ccccc1)NC3=O cytochalasina C[[email protected]@H]1CC=C[[email protected]@H]2[[email protected]]3O[[email protected]@]3(C)[[email protected]@H](C)[[email protected]]3[[email protected]@H](Cc4ccccc4)NC(=O)[[email protected]]23OC(=O)OC=C[[email protected]](C)(O)C1=O cytochalasine CN1C(=O)[[email protected]@]23CC4=CC=C[[email protected]](O)[[email protected]@H]4N2C(=O)[[email protected]@]1(CO)SS3 gliotoxin COC(=O)C[[email protected]@](O)(CCC(C)(C)O)C(=O)O[[email protected]@H]1[[email protected]]2c3cc4OCOc4cc3CCN3CCC[[email protected]]23C=C1OC harringtonine COC(=O)C[[email protected]@](O)(CCCC(C)(C)O)C(=O)O[[email protected]@H]1[[email protected]]2c3cc4OCOc4cc3CCN3CCC[[email protected]]23C=C1OC homoharringtonine C[[email protected]@H]1C[[email protected]@H]2[[email protected]]([[email protected]@H]3C=C(CO)[[email protected]](O)[[email protected]]4(O)[[email protected]@H](O)C(=C[C]14C3=O)C)C2(C)C ingenol CC1(C)CC[[email protected]@H](O)[[email protected]]2(CO)[[email protected]@H]1C[[email protected]@H](O)[[email protected]]13[[email protected]](O)[[email protected]@H](CC[[email protected]@H]21)C(=C)C3=O kamebakaurin CCN1C[[email protected]]2(CC[[email protected]@H](OC)[[email protected]]34[[email protected]]2C[[email protected]]([[email protected]@H]13)[[email protected]@]1(O)C[[email protected]@H](OC)[[email protected]]2C[[email protected]@H]4[[email protected]@]1(O)[[email protected]@H]2OC O[[email protected]]1C=C2CCN3Cc4cc5OCOc5cc4[[email protected]]([[email protected]]1O)[[email protected]@H]23 lycorine CCN1C[[email protected]@]2(CC[[email protected]](OC)[[email protected]@]34[[email protected]]5C[[email protected]]6[[email protected]@H](C[[email protected]](O)([[email protected]]5[[email protected]@H]6OC)[[email protected]@](O)([[email protected]@H](OC)[[email protected]]23)[[email protected]@H]14)OC)OC(=O)c1ccccc1N1C(=O)C[[email protected]@H](C)C1=O methyllylcaconitine C[[email protected]@H]1[[email protected]@H](OC(=O)/C=C\C=C/c2ccccc2)[[email protected]]2(O[[email protected]@]3(O[[email protected]]2[[email protected]]2[[email protected]@H]4O[[email protected]@]4(CO)[[email protected]](O)[[email protected]]4(O)[[email protected]](C=C(C)C4=O)[[email protected]@]12O3)c1ccccc1)C(=C)C mezerein C[[email protected]@H]1[[email protected]@H](OC(=O)/C=C\c2ccccc2)[[email protected]]2(O[[email protected]@]3(O[[email protected]]2[[email protected]]2[[email protected]@H]4O[[email protected]@]4(CO)[[email protected]](O)[[email protected]]4(O)[[email protected]](C=C(C)C4=O)[[email protected]@]12O3)c1ccccc1)C(=C)C thymeleatoxin C[[email protected]]1C[[email protected]@]2(O[[email protected]@]3(Cc4ccccc4)O[[email protected]@H]2[[email protected]]2C=C(COC(=O)Cc4ccc(O)cc4)C[[email protected]@]4(O)[[email protected]@H](C=C(C)C4=O)[[email protected]@]12O3)C(=C)C tinyatoxin CC(C)[[email protected]@]12O[[email protected]@H]1[[email protected]@H]1O[[email protected]@]31[[email protected]]1(C)CCC4=C(COC4=O)[[email protected]@H]1C[[email protected]]1O[[email protected]@]31[[email protected]]2O triptolide COc1ccc2[[email protected]]3[[email protected]@H](O)[[email protected]]4(O)N([[email protected]]5CC(C)(C)OO[[email protected]](\C=C(/C)C)N([[email protected]@H]35)c2c1)C(=O)[[email protected]]1CCCN1C4=O verruculogen CC[[email protected]]1(O)C[[email protected]@H]2CN(CCc3c([nH]c4ccccc34)[[email protected]@](C2)(CC(=O)OC)c2cc3c(cc2OC)N(C=O)[[email protected]@H]2[[email protected]@](O)([[email protected]](OC(=O)C)[[email protected]@]4(CC)C=CCN5CC[[email protected]@]32[[email protected]@H]45)C(=O)OC)C1 vincristine CC[[email protected]]1(O)C[[email protected]@H]2CN(CCc3c([nH]c4ccccc34)[[email protected]@](C2)(CC(=O)OC)c2cc3c(cc2OC)N(C)[[email protected]@H]2[[email protected]@](O)([[email protected]](O)[[email protected]@]4(CC)C=CCN5CC[[email protected]@]32[[email protected]@H]45)C(=O)N)C1 vindesine CCOC(=O)C1=C[[email protected]]2(CC)CCCN3CCc4c([[email protected]@H]23)n1c1ccccc41 vinpocetine C1CCC[[email protected]]2CCCN3CC[[email protected]@H](CCCCCC[[email protected]]4CCCN5CC[[email protected]@H](CC1)O[[email protected]]45)O[[email protected]]23 xestosponginc O[[email protected]]12CCCCCC[[email protected]@H]3CCN4CCC[[email protected]@H](CCCCCC[[email protected]]5CCN(CCC1)[[email protected]@H]2O5)[[email protected]]4O3 xestospongind

Source: http://ebio.ssu.ac.kr/3DG/3DG_result/PR_1.pdf