QPX
Summary
Name: | (1S,2S)-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 | (1S,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-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+/m0/s1 |
InChIKey | InChI | 1.03 | CXHYRAPCOSLYMC-YVEFUNNKSA-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 |