SEQ2FUN

BioLiP

PDB CCD ID: 0GS
Number of entries in BioLiP: 1
Chemical formula: C21 H24 Br F3 N2 O3 S
InChI: InChI=1S/C21H24BrF3N2O3S/c1-21(24,25)15-4-2-3-12(6-15)9-27-18-11-31(29,30)10-14(20(18)28)5-13-7-16(22)19(26)17(23)8-13/h2-4,6-8,14,18,20,27-28H,5,9-11,26H2,1H3/t14-,18+,20+/m1/s1
InChIKey: QBRKIXCNLLQOPH-WNYOCNMUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(F)(F)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3cc(F)c(N)c(Br)c3)[CH]2O)c1
CACTVS 3.370CC(F)(F)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
ACDLabs 12.01O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(F)(F)C)C2)Cc3cc(F)c(N)c(Br)c3
OpenEye OEToolkits 1.7.6CC(c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc(c(c(c3)Br)N)F)(F)F
OpenEye OEToolkits 1.7.6CC(c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)Br)N)F)(F)F
Name:(3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
ChEMBL: CHEMBL2047891
ZINC: ZINC000084669505
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).