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BioLiP

PDB CCD ID: 9C4
Number of entries in BioLiP: 2
Chemical formula: C7 H12 O7
InChI: InChI=1S/C7H12O7/c8-2-1-7(14,6(12)13)5(11)4(10)3(2)9/h2-5,8-11,14H,1H2,(H,12,13)/t2-,3+,4-,5+,7-/m1/s1
InChIKey: OLBQNCISLUABGO-LNHNIDQWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C(C(C(C(C1(C(=O)O)O)O)O)O)O
CACTVS 3.385O[CH]1C[C](O)([CH](O)[CH](O)[CH]1O)C(O)=O
ACDLabs 12.01O=C(O)C1(O)CC(O)C(O)C(O)C1O
OpenEye OEToolkits 1.7.6C1[C@H]([C@@H](C([C@@H]([C@]1(C(=O)O)O)O)O)O)O
CACTVS 3.385O[C@@H]1C[C@@](O)([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Name:(2S)-2-HYDROXY-3-EPIQUINIC ACID
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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