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BioLiP

PDB CCD ID: NIH
Number of entries in BioLiP: 4
Chemical formula: C14 H10 F6 N4 O3
InChI: InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
InChIKey: FNNKXGWDBVPDKY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
CACTVS 3.341ONC(=O)C1=CN=C(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC1=O
ACDLabs 10.04FC(F)(F)c1cc(cc(c1)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
Name:2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE;
AZ12194344
ChEMBL: CHEMBL4068067
ZINC: ZINC000095920649
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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