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| Ligand ID | A1AOH |
| InChI | InChI=1S/C42H55N7O6S/c1-10-48-34-16-15-27-19-29(34)30(38(48)28-13-11-17-43-36(28)25(4)54-9)21-42(6,7)23-55-41(53)31-14-12-18-49(46-31)40(52)32(20-35-44-33(27)22-56-35)45-39(51)37(24(2)3)47(8)26(5)50/h11,13,15-17,19,22,24-25,31-32,37,46H,10,12,14,18,20-21,23H2,1-9H3,(H,45,51)/t25-,31+,32-,37?/m0/s1 |
| InChIKey | VYOHGUPLOVGJNF-GVIHERBISA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H](C(C)C)N(C)C(C)=O)c1c6cccnc6[C@H](C)OC | | OpenEye OEToolkits 2.0.7 | CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C(C(C)C)N(C)C(=O)C)(C)C | | OpenEye OEToolkits 2.0.7 | CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H](C(C)C)N(C)C(=O)C)(C)C | | CACTVS 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH](C(C)C)N(C)C(C)=O)c1c6cccnc6[CH](C)OC | | ACDLabs 12.01 | CC(=O)N(C)C(C(C)C)C(=O)NC1Cc2nc(cs2)c2ccc3n(CC)c(c4cccnc4C(C)OC)c(CC(C)(C)COC(=O)C4CCCN(N4)C1=O)c3c2 |
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| Formula | C42 H55 N7 O6 S |
| Name | (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name) |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9bg1 Chain D Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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