SEQ2FUN

BioLiP

PDB CCD ID: QIC
Number of entries in BioLiP: 18
Chemical formula: C7 H12 O6
InChI: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
InChIKey: AAWZDTNXLSGCEK-WYWMIBKRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
ACDLabs 11.02O=C(O)C1(O)CC(O)C(O)C(O)C1
OpenEye OEToolkits 1.7.0C1C(C(C(CC1(C(=O)O)O)O)O)O
CACTVS 3.352O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
CACTVS 3.352O[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
Name:(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid;
Quinic acid
ChEMBL: CHEMBL465398
ZINC: ZINC000100009542
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).