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BioLiP

PDB CCD ID: VCC
Number of entries in BioLiP: 2
Chemical formula: C11 H8 F3 N3 O2
InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)9-6(10(18)19)5-16-17(9)8-4-2-1-3-7(8)15/h1-5H,15H2,(H,18,19)
InChIKey: NWURCYDONMHVOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N)n2c(c(cn2)C(=O)O)C(F)(F)F
CACTVS 3.385Nc1ccccc1n2ncc(C(O)=O)c2C(F)(F)F
Name:1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-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)(download the PDF file).
  • 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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