BioLiP

PDB

BioLiP

PDB CCD ID:

3B1

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O

InChI:

InChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2/t12-/m0/s1

InChIKey:

MWZPYQLYZXTCLZ-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#CC(c1ccccc1)N2CCOCC2
OpenEye OEToolkits 1.9.2	c1ccc(cc1)[C@H](C#N)N2CCOCC2
CACTVS 3.385	N#C[CH](N1CCOCC1)c2ccccc2
CACTVS 3.385	N#C[C@H](N1CCOCC1)c2ccccc2
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(C#N)N2CCOCC2

Name:

(2R)-morpholin-4-yl(phenyl)ethanenitrile

ZINC:

ZINC000019419070

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).