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BioLiP

PDB CCD ID: WT0
Number of entries in BioLiP: 2
Chemical formula: C21 H27 Br N2 O6 S
InChI: InChI=1S/C21H27BrN2O6S/c1-31(29,30)17-7-15(22)6-16(8-17)23-9-13-3-2-4-14(5-13)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKey: MEVZWRPYGMTMRS-PLACYPQZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O
CACTVS 3.385C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
CACTVS 3.385C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)c1
Name:(2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
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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