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BioLiP

PDB CCD ID: FSQ
Number of entries in BioLiP: 3
Chemical formula: C8 H14 O5
InChI: InChI=1S/C8H14O5/c1-8(13)3-4(7(11)12)2-5(9)6(8)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6-,8+/m0/s1
InChIKey: OFMSIUGUPGSXKY-SKHQTKALSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@]1(C[C@H](C[C@H]([C@@H]1O)O)C(=O)O)O
OpenEye OEToolkits 2.0.6CC1(CC(CC(C1O)O)C(=O)O)O
CACTVS 3.385C[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O
Name:(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic 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)(download the PDF file).
  • 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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