SEQ2FUN

BioLiP

PDB CCD ID: A1BII
Number of entries in BioLiP: 1
Chemical formula: C23 H24 F N5 O6 S
InChI: InChI=1S/C23H24FN5O6S/c1-3-11-29-22(31)19-20(26-18-14-16(35-2)9-13-27(18)19)28(23(29)32)12-4-10-25-21(30)15-5-7-17(8-6-15)36(24,33)34/h5-9,13-14H,3-4,10-12H2,1-2H3,(H,25,30)
InChIKey: QNCALQNHCSHYFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN1C(=O)N(CCCNC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc4cc(OC)ccn4c3C1=O
ACDLabs 14.52FS(=O)(=O)c1ccc(cc1)C(=O)NCCCN1c2nc3cc(ccn3c2C(=O)N(CCC)C1=O)OC
OpenEye OEToolkits 3.1.0.0CCCN1C(=O)c2c(nc3n2ccc(c3)OC)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=O)F
Name:LUF7602
ChEMBL: CHEMBL4439336
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).