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BioLiP

PDB CCD ID: YMI
Number of entries in BioLiP: 1
Chemical formula: C11 H9 F N2 O2
InChI: InChI=1S/C11H9FN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
InChIKey: BHZCZCULAVSPQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(cc1C(O)=O)c2ccc(F)cc2
OpenEye OEToolkits 2.0.7Cn1c(cc(n1)c2ccc(cc2)F)C(=O)O
ACDLabs 12.01Cn1nc(cc1C(=O)O)c1ccc(F)cc1
Name:3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
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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