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BioLiP

PDB CCD ID: MZS
Number of entries in BioLiP: 1
Chemical formula: C12 H9 F N2 O4
InChI: InChI=1S/C12H9FN2O4/c13-8-3-1-7(2-4-8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKey: YYCGCLWGMQYTDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(n(Cc2ccc(F)cc2)n1)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1Cn2c(cc(n2)C(=O)O)C(=O)O)F
ACDLabs 12.01O=C(O)c1cc(nn1Cc2ccc(F)cc2)C(=O)O
Name:1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
ZINC: ZINC000004858137
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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