BioLiP

PDB

BioLiP

PDB CCD ID:

JMB

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl N

InChI:

InChI=1S/C16H18ClN/c1-2-10-18-12-13-8-9-15(16(17)11-13)14-6-4-3-5-7-14/h3-9,11,18H,2,10,12H2,1H3/p+1

InChIKey:

IROJKMDTRUNFOC-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2
CACTVS 3.385	CCC[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2

Name:

(3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium

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).