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BioLiP

PDB CCD ID: ROD
Number of entries in BioLiP: 2
Chemical formula: C14 H11 F3 N2 O4
InChI: InChI=1S/C14H11F3N2O4/c15-14(16,17)9-4-2-1-3-7(9)5-6-8-10(12(21)22)18-13(23)19-11(8)20/h1-4H,5-6H2,(H,21,22)(H2,18,19,20,23)
InChIKey: AWIYFELWZKLJAG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)C(F)(F)F
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2C(F)(F)F
CACTVS 3.370OC(=O)C1=C(CCc2ccccc2C(F)(F)F)C(=O)NC(=O)N1
Name:2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990765
ZINC: ZINC000095920812
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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