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BioLiP

PDB CCD ID: FA1
Number of entries in BioLiP: 49
Chemical formula: C7 H10 O5
InChI: InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1
InChIKey: VTEDVYGIJPLVFF-XAHCXIQSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C=CC1(C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C=C[C@]1(C(=O)O)O)O)O
CACTVS 3.341O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O
ACDLabs 10.04O=C(O)C1(O)C=CC(O)C(O)C1
CACTVS 3.341O[CH]1C[C](O)(C=C[CH]1O)C(O)=O
Name:2,3 -ANHYDRO-QUINIC ACID
ChEMBL: CHEMBL190265
DrugBank: DB02801
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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