| PDB CCD ID: | B92 |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C29 H35 N5 O9 |
| InChI: | 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: | BGEXQSKGWCDSIQ-MLCQCVOFSA-N |
| SMILES: | | Software | SMILES |
|---|
| 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 | | 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 | | 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 | | 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 |
|
| 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 |
| ZINC: | ZINC000058632249 |
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