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BioLiP

PDB CCD ID: 1YT
Number of entries in BioLiP: 3
Chemical formula: C27 H36 F4 N2 O4 S
InChI: InChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1
InChIKey: FIUDDEQHPBHZBI-XPLIUGCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CNC2CS(=O)CC(C2O)Cc3cc(c(c(c3)F)N)OC(COC)C(F)(F)F
CACTVS 3.385COC[CH](Oc1cc(C[CH]2C[S](=O)C[CH](NCc3cccc(c3)C(C)(C)C)[CH]2O)cc(F)c1N)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)O[C@H](COC)C(F)(F)F
ACDLabs 12.01O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)COC)c3
Name:(1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
ChEMBL: CHEMBL2425612
ZINC: ZINC000113540853
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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