2VE
Summary
| Name: | (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid |
| Formula: | C17 H17 Br N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 409.231 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-6-bromanyl-9-[2-(2-hydroxy-2-oxoethylamino)-2-oxidanylidene-ethyl]-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CNC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C17H17BrN2O5/c18-10-2-4-13-12(6-10)11-3-1-9(17(24)25)5-14(11)20(13)8-15(21)19-7-16(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,19,21)(H,22,23)(H,24,25)/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | IJOMTOSTTHHIJE-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CNC(=O)Cn1c2C[C@@H](CCc2c3cc(Br)ccc13)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CNC(=O)Cn1c2C[CH](CCc2c3cc(Br)ccc13)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Br)c3c(n2CC(=O)NCC(=O)O)C[C@@H](CC3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Br)c3c(n2CC(=O)NCC(=O)O)CC(CC3)C(=O)O |
