BioLiP

PDB

BioLiP

PDB CCD ID:

I1M

Number of entries in BioLiP:

Chemical formula:

C15 H12 Cl N O2

InChI:

InChI=1S/C15H12ClNO2/c16-15-8-13(19)5-6-14(15)11(9-17)7-10-1-3-12(18)4-2-10/h1-6,8,11,18-19H,7H2/t11-/m0/s1

InChIKey:

PQFVBUHUFFSLPG-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(C#N)c2ccc(cc2Cl)O)O
CACTVS 3.385	Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2Cl)cc1
CACTVS 3.385	Oc1ccc(C[CH](C#N)c2ccc(O)cc2Cl)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@@H](C#N)c2ccc(cc2Cl)O)O

Name:

(2~{R})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile

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).