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BioLiP Library

PDB CCD ID: 9ON
Number of entries in BioLiP: 29
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-/m0/s1
InChIKey: AQYCMVICBNBXNA-BYPYZUCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(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
Name:(2~{S})-2-methylpentanedioic acid
ChEMBL: CHEMBL1741771
ZINC: ZINC000000388193
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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