| PDB CCD ID: | 7DS |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C28 H26 Cl N9 O4 |
| InChI: | InChI=1S/C28H26ClN9O4/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/h2-3,7-16,21H,4-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b3-2+,12-7+/t21-/m0/s1 |
| InChIKey: | LCHKINZSWVDWJQ-XYWZPVONSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CCC=CCC(c3[nH]cc2n3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl | | CACTVS 3.385 | COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1 | | ACDLabs 12.01 | [C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CCC=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5 | | OpenEye OEToolkits 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CC/C=C/C[C@@H](c3[nH]cc2n3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl | | CACTVS 3.385 | COC(=O)Nc1ccc2c(NC(=O)CCC=CC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1 |
|
| Name: | METHYL ((12E,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~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE;
methyl [(5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno )-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
| ChEMBL: | CHEMBL4071545 |
| ZINC: | ZINC000114226607 |
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