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BioLiP

PDB CCD ID: PB4
Number of entries in BioLiP: 2
Chemical formula: C22 H20 F2 N4 O2
InChI: InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChIKey: PYFRREJCFXFNRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F
OpenEye OEToolkits 1.5.0Cc1cc(ccc1F)CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F
ACDLabs 10.04O=C(c2ncnc(C(=O)NCc1ccc(F)c(c1)C)c2)NCc3ccc(F)c(c3)C
Name:N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE;
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)
ChEMBL: CHEMBL514794
DrugBank: DB04760
ZINC: ZINC000012504498
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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