BioLiP

PDB

BioLiP

PDB CCD ID:

W6L

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2

InChI:

InChI=1S/C9H10N2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9H,6,11H2/t9-/m1/s1

InChIKey:

YHBWEFKGUHZLOA-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CC#N)c1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(CC#N)N
ACDLabs 12.01	NC(CC#N)c1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@H](CC#N)N
CACTVS 3.385	N[C@H](CC#N)c1ccccc1

Name:

(3R)-3-amino-3-phenylpropanenitrile

ChEMBL:

CHEMBL4565195

ZINC:

ZINC000034550000

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).