QPL
Summary
| Name: | (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C19 H17 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 367.355 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{R})-1-[[2-(hydroxymethyl)-1~{H}-benzimidazol-5-yl]carbonylamino]-4-oxidanyl-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)c1cc2nc(CO)[NH]c2cc1 |
| InChI | InChI | 1.03 | InChI=1S/C19H17N3O5/c23-8-16-20-13-5-4-9(6-14(13)21-16)18(25)22-17-10-2-1-3-15(24)11(10)7-12(17)19(26)27/h1-6,12,17,23-24H,7-8H2,(H,20,21)(H,22,25)(H,26,27)/t12-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | CXHYRAPCOSLYMC-PXAZEXFGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1[nH]c2ccc(cc2n1)C(=O)N[C@@H]3[C@@H](Cc4c(O)cccc34)C(O)=O |
| SMILES | CACTVS | 3.385 | OCc1[nH]c2ccc(cc2n1)C(=O)N[CH]3[CH](Cc4c(O)cccc34)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc4c(c3)nc([nH]4)CO)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)nc([nH]4)CO)C(=O)O |
