BioLiP

PDB

BioLiP

PDB CCD ID:

D63

Number of entries in BioLiP:

Chemical formula:

C21 H17 N5 O

InChI:

InChI=1S/C21H17N5O/c22-19(23)16-9-10-17-18(11-16)26-21(25-17)15-7-3-13(4-8-15)12-1-5-14(6-2-12)20(24)27/h1-11H,(H3,22,23)(H2,24,27)(H,25,26)

InChIKey:

LDAVGTBIUFWUTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=N)c1ccc2[nH]c(nc2c1)c3ccc(cc3)c4ccc(cc4)C(N)=O
ACDLabs 12.01	O=C(N)c1ccc(cc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])N)cc4
OpenEye OEToolkits 1.7.2	[H]/N=C(\c1ccc2c(c1)nc([nH]2)c3ccc(cc3)c4ccc(cc4)C(=O)N)/N
OpenEye OEToolkits 1.7.2	c1cc(ccc1c2ccc(cc2)C(=O)N)c3[nH]c4ccc(cc4n3)C(=N)N

Name:

4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide

ZINC:

ZINC000095920500

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).