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BioLiP

PDB CCD ID: DXG
Number of entries in BioLiP: 4
Chemical formula: C6 H8 O7
InChI: InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+/m0/s1
InChIKey: WZLURCXZSPTANB-YVZJFKFKSA-L
SMILES:
SoftwareSMILES
CACTVS 3.341O[CH](C[CH](O)C([O-])=O)[CH](O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(C(C(=O)[O-])O)O)C(C(=O)[O-])O
OpenEye OEToolkits 1.5.0C([C@@H]([C@H](C(=O)[O-])O)O)[C@@H](C(=O)[O-])O
CACTVS 3.341O[C@@H](C[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O
ACDLabs 10.04O=C([O-])C(O)CC(O)C(O)C([O-])=O
Name:4-DEOXYGLUCARATE
DrugBank: DB03212
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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