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BioLiP

PDB CCD ID: UAP
Number of entries in BioLiP: 24
Chemical formula: C6 H8 O9 S
InChI: InChI=1S/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4+,6+/m0/s1
InChIKey: VJIMUKBSNUBECH-YKKSOZKNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O
CACTVS 3.370O[CH]1OC(=C[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
CACTVS 3.370O[C@@H]1OC(=C[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O
ACDLabs 12.01O=C(O)C=1OC(O)C(OS(=O)(=O)O)C(O)C=1
OpenEye OEToolkits 1.7.6C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)C(=O)O
Name:4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid;
4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enuronic acid;
4-deoxy-2-O-sulfo-L-threo-hex-4-enuronic acid;
4-deoxy-2-O-sulfo-threo-hex-4-enuronic acid
DrugBank: DB03981
ZINC: ZINC000005834516
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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