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BioLiP

PDB CCD ID: X2X
Number of entries in BioLiP: 4
Chemical formula: C5 H8 O4
InChI: InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1
InChIKey: NMDWGEGFJUBKLB-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)[C](C)(O)C(O)=O
ACDLabs 12.01O=C(O)C(O)(C(=O)C)C
OpenEye OEToolkits 1.7.6CC(=O)C(C)(C(=O)O)O
OpenEye OEToolkits 1.7.6CC(=O)[C@@](C)(C(=O)O)O
CACTVS 3.385CC(=O)[C@](C)(O)C(O)=O
Name:(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
ZINC: ZINC000000895425
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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