BioLiP

PDB

BioLiP

PDB CCD ID:

I1I

Number of entries in BioLiP:

Chemical formula:

C15 H12 Cl N O2

InChI:

InChI=1S/C15H12ClNO2/c16-15-8-14(19)6-3-11(15)7-12(9-17)10-1-4-13(18)5-2-10/h1-6,8,12,18-19H,7H2/t12-/m1/s1

InChIKey:

NDFNTIQEFMPFJY-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(Cc2ccc(cc2Cl)O)C#N)O
CACTVS 3.385	Oc1ccc(cc1)[C@H](Cc2ccc(O)cc2Cl)C#N
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@H](Cc2ccc(cc2Cl)O)C#N)O
CACTVS 3.385	Oc1ccc(cc1)[CH](Cc2ccc(O)cc2Cl)C#N

Name:

(2~{S})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(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).