BioLiP

PDB

BioLiP

PDB CCD ID:

58F

Number of entries in BioLiP:

Chemical formula:

C25 H23 I N6

InChI:

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

InChIKey:

WSBVZEKIZWIJQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(I)cc6
OpenEye OEToolkits 1.9.2	CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)I
ACDLabs 12.01	c1(I)ccc(cc1)c2nc3c(n2)ccc(c3)c4nc5c(n4)ccc(c5)N6CCN(CC6)C

Name:

p-iodo Hoechst;
2'-(4-iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole

ZINC:

ZINC000113618708

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).