BioLiP

PDB

BioLiP

PDB CCD ID:

MXN

Number of entries in BioLiP:

Chemical formula:

C8 H7 N O

InChI:

InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1

InChIKey:

NNICRUQPODTGRU-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[CH](C#N)c1ccccc1
CACTVS 3.341	O[C@@H](C#N)c1ccccc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(C#N)O
ACDLabs 10.04	N#CC(O)c1ccccc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@H](C#N)O

Name:

(2R)-hydroxy(phenyl)ethanenitrile;
(R)-mandelonitrile

ZINC:

ZINC000008100870

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).