|
| Ligand ID | ZNI |
| InChI | InChI=1S/C47H60N8O6S/c1-6-54-39-12-9-28-18-31(39)33(43(54)32-19-30(22-48-42(32)27(2)59-5)53-16-14-52(15-17-53)29-10-11-29)21-47(3,4)26-61-46(58)36-8-7-13-55(51-36)45(57)37(20-40-49-38(28)25-62-40)50-44(56)41-34-23-60-24-35(34)41/h9,12,18-19,22,25,27,29,34-37,41,51H,6-8,10-11,13-17,20-21,23-24,26H2,1-5H3,(H,50,56)/t27-,34-,35+,36-,37-,41+/m0/s1 |
| InChIKey | NBLZKEHVVJSAAY-VLXWOFRQSA-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]6[C@@H]7COC[C@H]67)c1c8cc(cnc8[C@H](C)OC)N9CCN(CC9)C%10CC%10 | | OpenEye OEToolkits 2.0.7 | CCn1c2ccc-3cc2c(c1c4cc(cnc4[C@H](C)OC)N5CCN(CC5)C6CC6)CC(COC(=O)[C@@H]7CCCN(N7)C(=O)[C@H](Cc8nc3cs8)NC(=O)C9[C@H]1[C@@H]9COC1)(C)C | | ACDLabs 12.01 | CC(OC)c1ncc(cc1c1n(CC)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C(Cc1nc3cs1)NC(=O)C1C2COCC21)N1CCN(CC1)C1CC1 | | OpenEye OEToolkits 2.0.7 | CCn1c2ccc-3cc2c(c1c4cc(cnc4C(C)OC)N5CCN(CC5)C6CC6)CC(COC(=O)C7CCCN(N7)C(=O)C(Cc8nc3cs8)NC(=O)C9C1C9COC1)(C)C | | CACTVS 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH]6[CH]7COC[CH]67)c1c8cc(cnc8[CH](C)OC)N9CCN(CC9)C%10CC%10 |
|
| Formula | C47 H60 N8 O6 S |
| Name | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-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-oxabicyclo[3.1.0]hexane-6-carboxamide;
RMC-7977 |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 8tbm Chain D Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
