BioLiP

PDB

BioLiP

PDB CCD ID:

SVG

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl N2

InChI:

InChI=1S/C14H13ClN2/c1-11(13-4-6-14(15)7-5-13)17-10-12-3-2-8-16-9-12/h2-9H,10H2,1H3/b17-11+

InChIKey:

ZIGCQVKVNGOYBI-GZTJUZNOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=NCc1cccnc1)c2ccc(cc2)Cl
CACTVS 3.385	CC(=NCc1cccnc1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6	C/C(=N\Cc1cccnc1)/c2ccc(cc2)Cl

Name:

(~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine

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).