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BioLiP

PDB CCD ID: JO3
Number of entries in BioLiP: 1
Chemical formula: C5 H8 O4
InChI: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1
InChIKey: WXUAQHNMJWJLTG-GSVOUGTGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(CC(=O)O)C(=O)O
CACTVS 3.385C[C@H](CC(O)=O)C(O)=O
CACTVS 3.385C[CH](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(C(=O)O)C
Name:(2R)-2-methylbutanedioic acid
ZINC: ZINC000000391200
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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