BioLiP

PDB

BioLiP

PDB CCD ID:

2K6

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O2

InChI:

InChI=1S/C13H15NO2/c1-10(15)9-12(7-8-14)11-3-5-13(16-2)6-4-11/h3-6,12H,7,9H2,1-2H3/t12-/m1/s1

InChIKey:

UZVHUQSCXULJKG-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[C@H](CC#N)CC(C)=O
ACDLabs 12.01	O=C(C)CC(c1ccc(OC)cc1)CC#N
OpenEye OEToolkits 1.7.6	CC(=O)C[C@@H](CC#N)c1ccc(cc1)OC
CACTVS 3.385	COc1ccc(cc1)[CH](CC#N)CC(C)=O
OpenEye OEToolkits 1.7.6	CC(=O)CC(CC#N)c1ccc(cc1)OC

Name:

(3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile

ZINC:

ZINC000263621113

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).