BioLiP

PDB

BioLiP

PDB CCD ID:

802

Number of entries in BioLiP:

Chemical formula:

C14 H11 F N4 O

InChI:

InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)

InChIKey:

JOGOACSSLJEREC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Fc3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])cc3
CACTVS 3.341	NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(F)ccc3[O-]
OpenEye OEToolkits 1.5.0	c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3[O-])F

Name:

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUOROBENZENOLATE;
CRA_1802

ChEMBL:

CHEMBL92277

DrugBank:

DB02875

ZINC:

ZINC000002047580

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).