S09
Summary
| Name: | (1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C24 H21 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 431.441 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{R})-4-oxidanyl-1-[[4-(phenylcarbamoylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccccc1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C24H21N3O5/c28-20-8-4-7-17-18(20)13-19(23(30)31)21(17)27-22(29)14-9-11-16(12-10-14)26-24(32)25-15-5-2-1-3-6-15/h1-12,19,21,28H,13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t19-,21+/m1/s1 |
| InChIKey | InChI | 1.06 | UCQXDGPOPJQAQB-CTNGQTDRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)N[C@H]3c4cccc(c4C[C@H]3C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)NC3c4cccc(c4CC3C(=O)O)O |
