BUV
Summary
| Name: | 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid |
| Formula: | C28 H23 Cl N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 542.973 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H23ClN6O4/c29-21-9-12-24(35-17-30-32-33-35)20(16-21)8-13-25(36)34-15-14-23(18-4-2-1-3-5-18)26(34)27(37)31-22-10-6-19(7-11-22)28(38)39/h1-13,16-17,23,26H,14-15H2,(H,31,37)(H,38,39)/b13-8+/t23-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | AYEZZMZYYOYMAM-BNNLJGLZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(NC(=O)[C@@H]2[C@H](CCN2C(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5ccccc5)cc1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(NC(=O)[CH]2[CH](CCN2C(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5ccccc5)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)[C@H]2CCN([C@@H]2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)/C=C/c4cc(ccc4n5cnnn5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C2CCN(C2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)C=Cc4cc(ccc4n5cnnn5)Cl |
