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BioLiP

PDB CCD ID: 07F
Number of entries in BioLiP: 1
Chemical formula: C26 H23 F N2 O2
InChI: InChI=1S/C26H23FN2O2/c1-18-22(17-20-11-6-3-7-12-20)26(31)29(16-15-19-9-4-2-5-10-19)25(28-18)21-13-8-14-23(27)24(21)30/h2-14,30H,15-17H2,1H3
InChIKey: BFDADFMMNADXMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(Cc2ccccc2)C(=O)N(CCc3ccccc3)C(=N1)c4cccc(F)c4O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(C(=N1)c2cccc(c2O)F)CCc3ccccc3)Cc4ccccc4
ACDLabs 12.01Fc1cccc(C2=NC(C)=C(Cc3ccccc3)C(=O)N2CCc2ccccc2)c1O
Name:5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one
ChEMBL: CHEMBL4866041
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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