BioLiP

PDB

BioLiP

PDB CCD ID:

121

Number of entries in BioLiP:

Chemical formula:

C13 H12 N5 O

InChI:

InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)/p+1

InChIKey:

FQCDQFDJHSXQKY-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	Oc3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N
CACTVS 3.341	NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3O
OpenEye OEToolkits 1.5.0	c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O

Name:

2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

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).