BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C25 H24 I N6

InChI:

InChI=1S/C25H23IN6/c1-31-9-11-32(12-10-31)19-6-8-21-23(15-19)30-25(28-21)17-5-7-20-22(14-17)29-24(27-20)16-3-2-4-18(26)13-16/h2-8,13-15H,9-12H2,1H3,(H,27,29)(H,28,30)/p+1

InChIKey:

ZEXOKHKEQNNOBG-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)I
CACTVS 3.341	C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6cccc(I)c6
ACDLabs 10.04	Ic1cccc(c1)c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](CC5)C)n6

Name:

2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE

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).