SEQ2FUN

BioLiP

PDB CCD ID: GW6
Number of entries in BioLiP: 4
Chemical formula: C27 H29 F3 O6 S
InChI: InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(SCF)C5(OC(=O)c1occc1)C4(C)CC(O)C3(F)C2(C=CC(=O)C=C2C(F)CC3C4CC5C)C
CACTVS 3.341C[CH]1C[CH]2[CH]3C[CH](F)C4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(OC(=O)c5occc5)C(=O)SCF
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F
OpenEye OEToolkits 1.5.0CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F
CACTVS 3.341C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)SCF
Name:(6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate;
Fluticasone furoate
ChEMBL: CHEMBL1676
DrugBank: DB08906
ZINC: ZINC000003992105
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).