BioLiP

PDB

BioLiP

PDB CCD ID:

I0K

Number of entries in BioLiP:

Chemical formula:

C15 H13 N O2

InChI:

InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1

InChIKey:

GHZHWDWADLAOIQ-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(C#N)c2ccc(cc2)O)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@H](C#N)c2ccc(cc2)O)O
CACTVS 3.385	Oc1ccc(C[CH](C#N)c2ccc(O)cc2)cc1
CACTVS 3.385	Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1

Name:

(2~{S})-2,3-bis(4-hydroxyphenyl)propanenitrile

ChEMBL:

CHEMBL1950809

ZINC:

ZINC000003995935

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).