2VD
Summary
| Name: | (2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid |
| Formula: | C24 H23 Br N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 499.354 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-6-bromanyl-9-[2-oxidanylidene-2-[[(2R)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]ethyl]-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C24H23BrN2O5/c25-16-7-9-20-18(12-16)17-8-6-15(23(29)30)11-21(17)27(20)13-22(28)26-19(24(31)32)10-14-4-2-1-3-5-14/h1-5,7,9,12,15,19H,6,8,10-11,13H2,(H,26,28)(H,29,30)(H,31,32)/t15-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | VVKCJZLVMZAHBK-DNVCBOLYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CCc2c(C1)n(CC(=O)N[C@H](Cc3ccccc3)C(O)=O)c4ccc(Br)cc24 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CCc2c(C1)n(CC(=O)N[CH](Cc3ccccc3)C(O)=O)c4ccc(Br)cc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@H](C(=O)O)NC(=O)Cn2c3ccc(cc3c4c2C[C@@H](CC4)C(=O)O)Br |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(=O)O)NC(=O)Cn2c3ccc(cc3c4c2CC(CC4)C(=O)O)Br |
