BioLiP

PDB

BioLiP

PDB CCD ID:

D2A

Number of entries in BioLiP:

Chemical formula:

C21 H18 N6

InChI:

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

InChIKey:

MIMVUHYHAXPADM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)c4ccc(cc4)C(=N)N)N
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)c4ccc(cc4)C(=N)N)/N
ACDLabs 10.04	[N@H]=C(N)c1ccc(cc1)c4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4

Name:

2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE;
DB921

ChEMBL:

CHEMBL1232057

ZINC:

ZINC000033836622

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).