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BioLiP

PDB CCD ID: 4FU
Number of entries in BioLiP: 0
Chemical formula: C8 H12 O4
InChI: InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKey: QSAWQNUELGIYBC-OLQVQODUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CCCC[CH]1C(O)=O
ACDLabs 12.01C(=O)(O)C1C(CCCC1)C(O)=O
OpenEye OEToolkits 1.7.6C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O
OpenEye OEToolkits 1.7.6C1CCC(C(C1)C(=O)O)C(=O)O
Name:(1R,2S)-cyclohexane-1,2-dicarboxylic acid
ZINC: ZINC000000122700
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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