SEQ2FUN

BioLiP

PDB CCD ID: MAH
Number of entries in BioLiP: 18
Chemical formula: C6 H10 O5
InChI: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CC(=O)O)(CC(=O)O)O
CACTVS 3.341CC(O)(CC(O)=O)CC(O)=O
ACDLabs 10.04O=C(O)CC(O)(C)CC(=O)O
Name:3-HYDROXY-3-METHYL-GLUTARIC ACID
ChEMBL: CHEMBL50444
DrugBank: DB04377
ZINC: ZINC000000001669
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).