BioLiP

PDB

BioLiP

PDB CCD ID:

A08

Number of entries in BioLiP:

Chemical formula:

C13 H8 Cl2 N2

InChI:

InChI=1S/C13H8Cl2N2/c14-10-6-4-9(5-7-10)11(8-16)12-2-1-3-13(15)17-12/h1-7,11H/t11-/m0/s1

InChIKey:

KFUYTJBERFHHIL-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(nc(c1)Cl)[C@@H](C#N)c2ccc(cc2)Cl
CACTVS 3.370	Clc1ccc(cc1)[C@H](C#N)c2cccc(Cl)n2
OpenEye OEToolkits 1.7.6	c1cc(nc(c1)Cl)C(C#N)c2ccc(cc2)Cl
ACDLabs 12.01	Clc1nc(ccc1)C(C#N)c2ccc(Cl)cc2
CACTVS 3.370	Clc1ccc(cc1)[CH](C#N)c2cccc(Cl)n2

Name:

(2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile

ZINC:

ZINC000001403103

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).