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BioLiP

PDB CCD ID: QA8
Number of entries in BioLiP: 1
Chemical formula: C7 H10 O5
InChI: InChI=1S/C7H10O5/c1-2-4(3-5(8)9)6(10)7(11)12/h4H,2-3H2,1H3,(H,8,9)(H,11,12)/t4-/m1/s1
InChIKey: SWPMNQDYIMXOTM-SCSAIBSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](CC(=O)O)C(=O)C(=O)O
CACTVS 3.385CC[C@H](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 2.0.7CCC(CC(=O)O)C(=O)C(=O)O
CACTVS 3.385CC[CH](CC(O)=O)C(=O)C(O)=O
Name:(3~{R})-3-ethyl-2-oxidanylidene-pentanedioic acid;
3-ethyl-2-oxoglutarate
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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