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| Ligand ID | 7DK |
| InChI | InChI=1S/C28H28ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h7-16,21H,2-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b12-7+/t21-/m0/s1 |
| InChIKey | VWVJGQUMBHIISP-SQEWALACSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | COC(=O)Nc1ccc2c(NC(=O)CCCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1 | | OpenEye OEToolkits 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCCC(c3[nH]cc2n3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl | | OpenEye OEToolkits 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCC[C@@H](c3[nH]cc2n3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl | | ACDLabs 12.01 | [C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CCCCC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5 | | CACTVS 3.385 | COC(=O)Nc1ccc2c(NC(=O)CCCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1 |
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| Formula | C28 H28 Cl N9 O4 |
| Name | METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE;
methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azen o)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
| ChEMBL | CHEMBL4090854 |
| DrugBank | |
| ZINC | ZINC000114226359
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| PDB chain | 5tku Chain A Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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