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BioLiP

PDB CCD ID: ROU
Number of entries in BioLiP: 2
Chemical formula: C15 H10 F6 N2 O4
InChI: InChI=1S/C15H10F6N2O4/c16-14(17,18)7-3-6(4-8(5-7)15(19,20)21)1-2-9-10(12(25)26)22-13(27)23-11(9)24/h3-5H,1-2H2,(H,25,26)(H2,22,23,24,27)
InChIKey: STCWNIVPPBDNGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)C1=C(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC(=O)N1
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.7.6c1c(cc(cc1C(F)(F)F)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O
Name:5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990077
ZINC: ZINC000095920648
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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