BioLiP

PDB

BioLiP

PDB CCD ID:

IJ5

Number of entries in BioLiP:

Chemical formula:

C8 H6 Cl N O

InChI:

InChI=1S/C8H6ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H/t8-/m0/s1

InChIKey:

ZECLJEYAWRQVIB-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(C#N)O)Cl
CACTVS 3.385	O[CH](C#N)c1ccccc1Cl
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)[C@H](C#N)O)Cl
CACTVS 3.385	O[C@@H](C#N)c1ccccc1Cl

Name:

(2~{R})-2-(2-chlorophenyl)-2-oxidanyl-ethanenitrile;
(R)-2-chloromandelonitrile

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).