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BioLiP Library

PDB CCD ID: 7QD
Number of entries in BioLiP: 4
Chemical formula: C7 H8 O8
InChI: InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
InChIKey: RQMCNDRMPZBEOD-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[C](O)(CC(=O)C(O)=O)C(O)=O
ACDLabs 12.01O=C(CC(CC(O)=O)(C(=O)O)O)C(=O)O
OpenEye OEToolkits 2.0.6C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O
CACTVS 3.385OC(=O)C[C@@](O)(CC(=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(C(=O)C(=O)O)[C@](CC(=O)O)(C(=O)O)O
Name:(2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
ZINC: ZINC000001529859
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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