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BioLiP

PDB CCD ID: SUS
Number of entries in BioLiP: 10
Chemical formula: C6 H13 N O14 S3
InChI: InChI=1S/C6H13NO14S3/c8-4-2(1-19-23(13,14)15)20-6(9)3(7-22(10,11)12)5(4)21-24(16,17)18/h2-9H,1H2,(H,10,11,12)(H,13,14,15)(H,16,17,18)/t2-,3-,4-,5-,6+/m1/s1
InChIKey: VPSCBZXJXYLJOH-UKFBFLRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)NS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O
ACDLabs 12.01N(C1C(OC(C(C1OS(O)(=O)=O)O)COS(=O)(O)=O)O)S(=O)(O)=O
CACTVS 3.385O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1N[S](O)(=O)=O
CACTVS 3.385O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1N[S](O)(=O)=O
Name:2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
3,6-di-O-sulfo-N-sulfo-alpha-D-glucosamine;
2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-D-glucose;
2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-glucose
ZINC: ZINC000098209427
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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