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BioLiP

PDB CCD ID: QW2
Number of entries in BioLiP: 1
Chemical formula: C8 H12 O5
InChI: InChI=1S/C8H12O5/c1-2-3-5(7(10)11)4-6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKey: UDAAPTAXECGGON-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@@H](CC(=O)C(O)=O)C(O)=O
CACTVS 3.385CCC[CH](CC(=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCC[C@@H](CC(=O)C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7CCCC(CC(=O)C(=O)O)C(=O)O
Name:(4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid
ZINC: ZINC000036448586
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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