BioLiP

PDB

BioLiP

PDB CCD ID:

I53

Number of entries in BioLiP:

Chemical formula:

C21 H23 Cl2 N5 O

InChI:

InChI=1S/C21H23Cl2N5O/c22-14-10-17(23)16-12-15(28(8-9-29)20(16)11-14)13-24-6-3-7-25-21-26-18-4-1-2-5-19(18)27-21/h1-2,4-5,10-12,24,29H,3,6-9,13H2,(H2,25,26,27)

InChIKey:

JCEOIIIPEPYSSD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc(Cl)cc14
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc4c(n3CCO)cc(cc4Cl)Cl

Name:

2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol

ChEMBL:

CHEMBL587208

ZINC:

ZINC000001549757

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).