SEQ2FUN

BioLiP

PDB CCD ID: QK9
Number of entries in BioLiP: 10
Chemical formula: C13 H8 Br F2 N5
InChI: InChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)c1ncn2c1Cn3ncnc3c4cc(Br)ccc24
OpenEye OEToolkits 3.1.0.0c1cc-2c(cc1Br)-c3ncnn3Cc4n2cnc4C(F)F
Name:5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene
ChEMBL: CHEMBL1080588
ZINC: ZINC000035950127
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).