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BioLiP

PDB CCD ID: EXB
Number of entries in BioLiP: 1
Chemical formula: C10 H10 N2 O2
InChI: InChI=1S/C10H10N2O2/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6H2,(H,13,14)
InChIKey: XKGRXBQGCQJOHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CCn1cnc2ccccc12
ACDLabs 10.04O=C(O)CCn1c2ccccc2nc1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ncn2CCC(=O)O
Name:3-(1H-benzimidazol-1-yl)propanoic acid
ChEMBL: CHEMBL3133889
ZINC: ZINC000000194295
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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