BioLiP

PDB

BioLiP

PDB CCD ID:

3AQ

Number of entries in BioLiP:

Chemical formula:

C8 H7 N O

InChI:

InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

InChIKey:

AYKYOOPFBCOXSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#CCc1ccc(O)cc1
OpenEye OEToolkits 1.9.2	c1cc(ccc1CC#N)O
CACTVS 3.385	Oc1ccc(CC#N)cc1

Name:

(4-hydroxyphenyl)acetonitrile

ZINC:

ZINC000000164447

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).