SEQ2FUN

BioLiP

PDB CCD ID: AY4
Number of entries in BioLiP: 5
Chemical formula: C9 H6 F2 N2 O
InChI: InChI=1S/C9H6F2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h1-4,14H,(H,12,13)
InChIKey: JUXBDWQXPZSIML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c[nH]nc1c2cc(cc(c2O)F)F
CACTVS 3.385Oc1c(F)cc(F)cc1c2cc[nH]n2
ACDLabs 12.01n2ccc(c1cc(F)cc(c1O)F)n2
Name:2,4-bis(fluoranyl)-6-(1~{H}-pyrazol-3-yl)phenol
ZINC: ZINC000000140092
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).