BioLiP

PDB

BioLiP

PDB CCD ID:

00T

Number of entries in BioLiP:

Chemical formula:

C8 H11 Cl N2

InChI:

InChI=1S/C8H11ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H,4-5,10-11H2

InChIKey:

OPYZUJUKJWFWGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(c(cc1Cl)CN)CN
ACDLabs 12.01	Clc1cc(c(cc1)CN)CN
CACTVS 3.370	NCc1ccc(Cl)cc1CN

Name:

(4-chlorobenzene-1,2-diyl)dimethanamine

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).