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BioLiP

PDB CCD ID: SZZ
Number of entries in BioLiP: 1
Chemical formula: C10 H17 N O9 S2
InChI: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1
InChIKey: PHZOWSSBXJXFOR-PTGZALFTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](SC(/CC=C)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](SC(CC=C)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Name:Sinigrin
ZINC: ZINC000013527691
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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