BioLiP

PDB

BioLiP

PDB CCD ID:

H83

Number of entries in BioLiP:

Chemical formula:

C17 H21 Cl N2

InChI:

InChI=1S/C17H21ClN2/c18-17-12-14(13-20-11-5-4-10-19)8-9-16(17)15-6-2-1-3-7-15/h1-3,6-9,12,20H,4-5,10-11,13,19H2

InChIKey:

HJEYOGWGGOUBGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCCCNCc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2ccc(cc2Cl)CNCCCCN

Name:

~{N}'-[(3-chloranyl-4-phenyl-phenyl)methyl]butane-1,4-diamine

ChEMBL:

CHEMBL4116056

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).