SEQ2FUN

BioLiP

PDB CCD ID: 549
Number of entries in BioLiP: 2
Chemical formula: C11 H12 N2 O2
InChI: InChI=1S/C11H12N2O2/c1-7(2)13-6-12-9-5-8(11(14)15)3-4-10(9)13/h3-7H,1-2H3,(H,14,15)
InChIKey: SQIQIYYPWAELAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)n1cnc2c1ccc(c2)C(=O)O
CACTVS 3.385CC(C)n1cnc2cc(ccc12)C(O)=O
ACDLabs 12.01C(n2c1ccc(C(O)=O)cc1nc2)(C)C
Name:1-(propan-2-yl)-1H-benzimidazole-5-carboxylic acid
ChEMBL: CHEMBL382863
ZINC: ZINC000002576060
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).