BioLiP

PDB

BioLiP

PDB CCD ID:

BAK

Number of entries in BioLiP:

Chemical formula:

C17 H16 N8 O

InChI:

InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2

InChIKey:

VVVXDHROXQUONB-UHFFFAOYSA-P

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c2nc1ccc(cc1n2)\C(=[NH2+])N)c3nc4ccc(C(=[NH2+])\N)cc4n3
OpenEye OEToolkits 1.5.0	c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[NH2+])N
CACTVS 3.341	NC(=[NH2+])c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]

Name:

BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE

DrugBank:

DB03213

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).