SEQ2FUN

BioLiP

PDB CCD ID: WXU
Number of entries in BioLiP: 2
Chemical formula: C5 H8 O4
InChI: InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)
InChIKey: DNOPJXBPONYBLB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C(=O)C(=O)O)O
CACTVS 3.385CC(C)(O)C(=O)C(O)=O
ACDLabs 12.01O=C(O)C(=O)C(C)(C)O
Name:3-hydroxy-3-methyl-2-oxobutanoic acid

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).