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BioLiP

PDB CCD ID: BAW
Number of entries in BioLiP: 1
Chemical formula: C18 H17 F N2 O2
InChI: InChI=1S/C18H17FN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21)
InChIKey: LSNAMSAWSQUHGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F
OpenEye OEToolkits 2.0.6CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccccc3F
Name:4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
ChEMBL: CHEMBL3970310
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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