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BioLiP

PDB CCD ID: 3YY
Number of entries in BioLiP: 2
Chemical formula: C18 H13 F N4 O2
InChI: InChI=1S/C18H13FN4O2/c19-12-8-6-11(7-9-12)15-14(16-17(24)21-18(25)20-16)10-23(22-15)13-4-2-1-3-5-13/h1-10,16H,(H2,20,21,24,25)/t16-/m1/s1
InChIKey: MPQWYPLPWGUMJE-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)[C@@H]4C(=O)NC(=O)N4
CACTVS 3.370Fc1ccc(cc1)c2nn(cc2[CH]3NC(=O)NC3=O)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)C4C(=O)NC(=O)N4
CACTVS 3.370Fc1ccc(cc1)c2nn(cc2[C@H]3NC(=O)NC3=O)c4ccccc4
ACDLabs 12.01O=C4NC(=O)NC4c1cn(nc1c2ccc(F)cc2)c3ccccc3
Name:(5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione
ZINC: ZINC000100412151
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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