9FA
Summary
| Name: | methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
| Formula: | C29 H28 Cl N9 O4 |
| Formal charge: | 0 |
| Formula weight: | 602.044 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(11~{R},12~{E},15~{S})-15-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxidanylidene-8,17,19-triazatricyclo[14.2.1.0^{2,7}]nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(C)C=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5 |
| InChI | InChI | 1.03 | InChI=1S/C29H28ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h3-4,6-11,13-17,22H,5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b4-3+,11-6+/t17-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | APJDXGPCNQYTQN-KZFYFAAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc2c(NC(=O)C[CH](C)C=CC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]\1CC(=O)Nc2cc(ccc2-c3c[nH]c(n3)[C@H](C/C=C1)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CC(=O)Nc2cc(ccc2-c3c[nH]c(n3)C(CC=C1)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)NC(=O)OC |
