O61
Summary
| Name: | N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide |
| Formula: | C27 H24 Cl N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 562.043 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S)-1-[2-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]ethylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3-oxidanylidene-4H-1,4-benzothiazine-7-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc2cc(c(n1nnnc1)cc2)CCNC(=O)C(NC(=O)c4ccc3c(SCC(=O)N3)c4)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C27H24ClN7O3S/c28-20-7-9-23(35-16-30-33-34-35)18(13-20)10-11-29-27(38)22(12-17-4-2-1-3-5-17)32-26(37)19-6-8-21-24(14-19)39-15-25(36)31-21/h1-9,13-14,16,22H,10-12,15H2,(H,29,38)(H,31,36)(H,32,37)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | IAXDWTLDVZYTHX-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Clc1ccc(n2cnnn2)c(CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1 |
| SMILES | CACTVS | 3.370 | Clc1ccc(n2cnnn2)c(CCNC(=O)[CH](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5 |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CC(C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5 |
