SEQ2FUN

BioLiP

PDB CCD ID: LE9
Number of entries in BioLiP: 2
Chemical formula: C4 H3 Br F3 N3
InChI: InChI=1S/C4H3BrF3N3/c5-1-2(4(6,7)8)10-11-3(1)9/h(H3,9,10,11)
InChIKey: ZHAMWMKUYVFDJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1n[nH]c(c1Br)C(F)(F)F
OpenEye OEToolkits 2.0.7c1(c([nH]nc1N)C(F)(F)F)Br
Name:4-bromanyl-5-(trifluoromethyl)-1H-pyrazol-3-amine;
4-bromo-5-(trifluoromethyl)-1H-pyrazol-3-amine
ChEMBL: CHEMBL5183297
ZINC: ZINC000012395922
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).