BioLiP

PDB

BioLiP

PDB CCD ID:

WFB

Number of entries in BioLiP:

Chemical formula:

C21 H18 N6

InChI:

InChI=1S/C21H18N6/c22-19(23)13-3-1-12(2-4-13)16-9-10-17-18(11-16)27-21(26-17)15-7-5-14(6-8-15)20(24)25/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)

InChIKey:

PHJDIHHRXDMKMB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N=C(N)c1ccc(cc1)c1ccc2nc([NH]c2c1)c1ccc(cc1)C(=N)N
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)C(=N)N)C(=N)N
CACTVS 3.385	NC(=N)c1ccc(cc1)c2ccc3nc([nH]c3c2)c4ccc(cc4)C(N)=N
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1ccc(cc1)c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)/C(=N\[H])/N)\N

Name:

4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide)

ChEMBL:

CHEMBL1789379

ZINC:

ZINC000071295171

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).