BioLiP

PDB

BioLiP

PDB CCD ID:

QBS

Number of entries in BioLiP:

Chemical formula:

C10 H8 Cl N O

InChI:

InChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3/t10-/m1/s1

InChIKey:

IPBZEJZUAZXNOS-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)[C@@H](C#N)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7	CC(=O)C(C#N)c1ccc(cc1)Cl
CACTVS 3.385	CC(=O)[CH](C#N)c1ccc(Cl)cc1
ACDLabs 12.01	CC(C(c1ccc(cc1)Cl)C#N)=O
OpenEye OEToolkits 2.0.7	CC(=O)[C@@H](C#N)c1ccc(cc1)Cl

Name:

(2R)-2-(4-chlorophenyl)-3-oxobutanenitrile

ZINC:

ZINC000000257777

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).