BioLiP

PDB

BioLiP

PDB CCD ID:

6NH

Number of entries in BioLiP:

Chemical formula:

C17 H14 N6 O

InChI:

InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)

InChIKey:

CKSIVONWCYACAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[N@H]=C(N)c1ccc2nc(nc2c1)c4nnc(c3ccccc3)c4O
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc2c(c1)nc([nH]2)c3c(c([nH]n3)c4ccccc4)O)N
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1ccc2c(c1)nc([nH]2)c3c(c([nH]n3)c4ccccc4)O)/N
CACTVS 3.341	NC(=N)c1ccc2[nH]c(nc2c1)c3n[nH]c(c3O)c4ccccc4

Name:

2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

ChEMBL:

CHEMBL204997

DrugBank:

DB07207

ZINC:

ZINC000016052038

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).