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BioLiP

PDB CCD ID: HUI
Number of entries in BioLiP: 1
Chemical formula: C4 H8 O3
InChI: InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
InChIKey: DBXBTMSZEOQQDU-VKHMYHEASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CO)C(=O)O
OpenEye OEToolkits 2.0.6C[C@@H](CO)C(=O)O
CACTVS 3.385C[C@@H](CO)C(O)=O
CACTVS 3.385C[CH](CO)C(O)=O
Name:(2S)-2-methyl-3-oxidanyl-propanoic acid;
(S)-3-hydroxyisobutyric acid
ZINC: ZINC000000895526
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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