QVX
Summary
| Name: | (1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C22 H19 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 389.404 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-4-oxidanyl-1-[[4-(pyridin-3-ylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc(cc1)Nc1cccnc1 |
| InChI | InChI | 1.03 | InChI=1S/C22H19N3O4/c26-19-5-1-4-16-17(19)11-18(22(28)29)20(16)25-21(27)13-6-8-14(9-7-13)24-15-3-2-10-23-12-15/h1-10,12,18,20,24,26H,11H2,(H,25,27)(H,28,29)/t18-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | PYDRNAYFUJBXAX-AZUAARDMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(Nc4cccnc4)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(Nc4cccnc4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nc4cccnc4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)Nc4cccnc4)C(=O)O |
