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BioLiP

PDB CCD ID: V15
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 10.04O=C1C=C(N=C(N)N1)CCc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC2=CC(=O)NC(=N2)N
CACTVS 3.341NC1=NC(=CC(=O)N1)CCc2ccccc2
Name:2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE
ChEMBL: CHEMBL235821
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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