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BioLiP

PDB CCD ID: E5N
Number of entries in BioLiP: 2
Chemical formula: C6 H10 O4
InChI: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKey: AQYCMVICBNBXNA-SCSAIBSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCC(O)=O)C(O)=O
CACTVS 3.385C[C@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H](CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6CC(CCC(=O)O)C(=O)O
Name:(2~{R})-2-methylpentanedioic acid
ZINC: ZINC000000388194
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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