| PDB CCD ID: | QLD |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C30 H32 Cl N9 O5 |
| InChI: | InChI=1S/C30H32ClN9O5/c1-3-45-29(42)23-7-5-4-6-22(36-27(41)13-8-18-14-19(31)9-12-26(18)40-17-33-38-39-40)28-32-16-25(37-28)21-11-10-20(15-24(21)35-23)34-30(43)44-2/h8-17,22-23,35H,3-7H2,1-2H3,(H,32,37)(H,34,43)(H,36,41)/b13-8+/t22-,23+/m0/s1 |
| InChIKey: | BNKJNEZXZHRTHJ-GGRGIUQZSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CCOC(=O)C1CCCCC(c2[nH]cc(n2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl | | CACTVS 3.385 | CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)OC)cc5N1 | | CACTVS 3.385 | CCOC(=O)[CH]1CCCC[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)OC)cc5N1 | | OpenEye OEToolkits 2.0.6 | CCOC(=O)[C@H]1CCCC[C@@H](c2[nH]cc(n2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl | | ACDLabs 12.01 | [C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(OCC)=O)c4cc(Cl)ccc4n5nnnc5 |
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| Name: | ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate |
| ChEMBL: | CHEMBL3699175 |
| ZINC: | ZINC000205371205 |
