SEQ2FUN

BioLiP

PDB CCD ID: WOC
Number of entries in BioLiP: 1
Chemical formula: C6 H10 O4
InChI: InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
InChIKey: GOHPTLYPQCTZSE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(C)(C)CC(=O)O
CACTVS 3.385CC(C)(CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)(CC(=O)O)C(=O)O
Name:2,2-dimethylbutanedioic acid
ChEMBL: CHEMBL3186607
ZINC: ZINC000000388596
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).