BioLiP

PDB

BioLiP

PDB CCD ID:

CR4

Number of entries in BioLiP:

Chemical formula:

C14 H12 N4 O

InChI:

InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)

InChIKey:

URJKRCBBKTXOHS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-]c3ccccc3c2nc1cc(ccc1n2)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]
CACTVS 3.341	NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3[O-]

Name:

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE;
CRA_1144

ChEMBL:

CHEMBL433501

DrugBank:

DB03643

ZINC:

ZINC000006040624

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).