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BioLiP

PDB CCD ID: IXD
Number of entries in BioLiP: 2
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-/m1/s1
InChIKey: VJIMUKBSNUBECH-TVAIXVSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O
OpenEye OEToolkits 2.0.7C1=C(O[C@H]([C@@H]([C@@H]1O)OS(=O)(=O)O)O)C(=O)O
CACTVS 3.385O[CH]1OC(=C[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
CACTVS 3.385O[C@@H]1OC(=C[C@@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O
Name:4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enopyranuronic acid;
4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enuronic acid;
4-deoxy-2-O-sulfo-D-erythro-hex-4-enuronic acid;
4-deoxy-2-O-sulfo-erythro-hex-4-enuronic acid
ZINC: ZINC000058639140
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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