BioLiP

PDB

BioLiP

PDB CCD ID:

R11

Number of entries in BioLiP:

Chemical formula:

C25 H25 N7

InChI:

InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)

InChIKey:

IRKPNOLLMNHSOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(Cn4c(C)nc5ccccc45)ccc13
OpenEye OEToolkits 1.5.0	[H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)Cn4c(nc5c4cccc5)C)\N
ACDLabs 10.04	[N@H]=C(N)c1ccc(cc1)NCc3nc2cc(ccc2n3C)Cn4c5ccccc5nc4C
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)Cn4c(nc5c4cccc5)C)N

Name:

4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE

DrugBank:

DB02354

ZINC:

ZINC000000591050

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).