TP3
Summary
| Name: | 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE |
| Synonyms: | SP-722 |
| Formula: | C17 H20 N2 O9 S |
| Formal charge: | 0 |
| Formula weight: | 428.414 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(4-{[(2R)-2-carboxypyrrolidin-1-yl]sulfonyl}phenyl)carbonyl]-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[(1S,2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)CCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CC[C@H](NC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)CC[CH](NC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)N2CCCC2C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1 |
| InChIKey | InChI | 1.03 | NDDOUBGQRWFVQM-QWHCGFSZSA-N |
