B92
Summary
| Name: | (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid |
| Formula: | C29 H35 N5 O9 |
| Formal charge: | 0 |
| Formula weight: | 597.616 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (3S)-3-[[(5S,10aS)-2-[(2S)-5-hydroxy-5-oxo-2-(2-phenylethanoylamino)pentyl]-1,3-dioxo-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonylamino]-4-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C2CCCC[C@@H]2N3N1C(=O)N(C[C@H](CCC(O)=O)NC(=O)Cc4ccccc4)C3=O |
| SMILES | CACTVS | 3.352 | CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C2CCCC[CH]2N3N1C(=O)N(C[CH](CCC(O)=O)NC(=O)Cc4ccccc4)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C2CCCC[C@@H]2N3N1C(=O)N(C3=O)C[C@H](CCC(=O)O)NC(=O)Cc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)C(CC(=O)O)NC(=O)C1C=C2CCCCC2N3N1C(=O)N(C3=O)CC(CCC(=O)O)NC(=O)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C29H35N5O9/c1-17(35)21(15-26(39)40)31-27(41)23-14-19-9-5-6-10-22(19)33-28(42)32(29(43)34(23)33)16-20(11-12-25(37)38)30-24(36)13-18-7-3-2-4-8-18/h2-4,7-8,14,20-23H,5-6,9-13,15-16H2,1H3,(H,30,36)(H,31,41)(H,37,38)(H,39,40)/t20-,21-,22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | BGEXQSKGWCDSIQ-MLCQCVOFSA-N |
