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BioLiP

PDB CCD ID: BXQ
Number of entries in BioLiP: 1
Chemical formula: C26 H34 F4 N2 O4 S
InChI: InChI=1S/C26H34F4N2O4S/c1-25(2,3)19-6-4-5-15(9-19)12-32-21-14-37(35,36)13-18(24(21)34)8-16-7-17(23(31)20(27)10-16)11-22(33)26(28,29)30/h4-7,9-10,18,21-22,24,32-34H,8,11-14,31H2,1-3H3/t18-,21+,22+,24+/m1/s1
InChIKey: GCVKLIOGBJALOK-VPJOFFEXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)F)N)C[C@@H](C(F)(F)F)O
CACTVS 3.370CC(C)(C)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3cc(F)c(N)c(C[CH](O)C(F)(F)F)c3)[CH]2O)c1
CACTVS 3.370CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc(c(c(c3)F)N)CC(C(F)(F)F)O
ACDLabs 12.01O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(c(N)c(F)c3)CC(O)C(F)(F)F
Name:(3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
ChEMBL: CHEMBL2047912
ZINC: ZINC000084653847
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)(download the PDF file).
  • 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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