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BioLiP

PDB CCD ID: 1YU
Number of entries in BioLiP: 3
Chemical formula: C26 H31 F7 N2 O3 S
InChI: InChI=1S/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+,39+/m1/s1
InChIKey: SVZBUJIOBQPGEC-DAMLKHMOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1cccc(CN[C@H]2C[S@@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
ACDLabs 12.01O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3
CACTVS 3.385CC(C)(C)c1cccc(CN[CH]2C[S](=O)C[CH](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[CH]2O)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CNC2CS(=O)CC(C2O)Cc3cc(c(c(c3)F)N)OC(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CN[C@H]2C[S@@](=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)F)N)OC(C(F)(F)F)C(F)(F)F
Name:(1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
ChEMBL: CHEMBL2425609
ZINC: ZINC000059049521
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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