SEQ2FUN

BioLiP

PDB CCD ID: A1AYS
Number of entries in BioLiP: 2
Chemical formula: C11 H11 F N2 O
InChI: InChI=1S/C11H11FN2O/c1-7-6-13-14-11(7)8-3-4-10(15-2)9(12)5-8/h3-6H,1-2H3,(H,13,14)
InChIKey: KPUCKYWPTNWIMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1F)c2n[nH]cc2C
ACDLabs 12.01COc1ccc(cc1F)c1n[NH]cc1C
OpenEye OEToolkits 2.0.7Cc1c[nH]nc1c2ccc(c(c2)F)OC
Name:(3M)-3-(3-fluoro-4-methoxyphenyl)-4-methyl-1H-pyrazole
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).