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BioLiP

PDB CCD ID: ROQ
Number of entries in BioLiP: 3
Chemical formula: C6 H8 O5
InChI: InChI=1S/C6H8O5/c1-3(2-4(7)8)5(9)6(10)11/h3H,2H2,1H3,(H,7,8)(H,10,11)/t3-/m0/s1
InChIKey: BJQIUPTURRAODO-VKHMYHEASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CC(O)=O)C(=O)C(O)=O
CACTVS 3.385C[C@@H](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(CC(=O)O)C(=O)C(=O)O
OpenEye OEToolkits 2.0.7C[C@@H](CC(=O)O)C(=O)C(=O)O
Name:(3~{S})-3-methyl-2-oxidanylidene-pentanedioic 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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