O61/PRD_001115
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
| Created: | 2011-07-25 |
| Last modified: | 2011-07-25 |
O61/PRD_001115 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 3SOS.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 63 |
| Chiral Atom Count | 1 |
| Bond Count | 67 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | 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 |
| Formula | C27 H24 Cl N7 O3 S |
| Molecular Weight | 562.043 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc2cc(c(n1nnnc1)cc2)CCNC(=O)C(NC(=O)c4ccc3c(SCC(=O)N3)c4)Cc5ccccc5 |
| SMILES | CACTVS | 3.370 | Clc1ccc(n2cnnn2)c(CCNC(=O)[CH](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1 |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CC(C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5 |
| Canonical SMILES | CACTVS | 3.370 | Clc1ccc(n2cnnn2)c(CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 56932124 |
