SEQ2FUN

BioLiP

PDB CCD ID: A1EBX
Number of entries in BioLiP: 1
Chemical formula: C20 H18 F6 N2 O5 S
InChI: InChI=1S/C20H18F6N2O5S/c1-10(19(21,22)23)32-14-4-3-12(34(2,30)31)5-13(14)17(29)28-8-11-7-18(11,9-28)15-6-16(33-27-15)20(24,25)26/h3-6,10-11H,7-9H2,1-2H3/t10-,11+,18+/m1/s1
InChIKey: MYHDQTVHHMSLEF-DDBGAENHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](C(F)(F)F)Oc1ccc(cc1C(=O)N2C[C@@H]3C[C@@]3(C2)c4cc(on4)C(F)(F)F)S(=O)(=O)C
CACTVS 3.385C[C@@H](Oc1ccc(cc1C(=O)N2C[C@@H]3C[C@@]3(C2)c4cc(on4)C(F)(F)F)[S](C)(=O)=O)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)Oc1ccc(cc1C(=O)N2CC3CC3(C2)c4cc(on4)C(F)(F)F)S(=O)(=O)C
CACTVS 3.385C[CH](Oc1ccc(cc1C(=O)N2C[CH]3C[C]3(C2)c4cc(on4)C(F)(F)F)[S](C)(=O)=O)C(F)(F)F
Name:Iclepertin;
[5-methylsulfonyl-2-[(2R)-1,1,1-tris(fluoranyl)propan-2-yl]oxy-phenyl]-[(1R,5R)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
ChEMBL: CHEMBL5314576
DrugBank: DB19058
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).