BioLiP

PDB

BioLiP

PDB CCD ID:

V15

Number of entries in BioLiP:

Chemical formula:

C12 H13 N3 O

InChI:

InChI=1S/C12H13N3O/c13-12-14-10(8-11(16)15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)

InChIKey:

CNBSPUGFNQVSJS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1C=C(N=C(N)N1)CCc2ccccc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCC2=CC(=O)NC(=N2)N
CACTVS 3.341	NC1=NC(=CC(=O)N1)CCc2ccccc2

Name:

2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE

ChEMBL:

CHEMBL235821

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).