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BioLiP

PDB CCD ID: LML
Number of entries in BioLiP: 1
Chemical formula: C7 H12 O4
InChI: InChI=1S/C7H12O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKey: FTKIARCSSZWRFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)CC(C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(C(=O)O)CC(C)C
Name:ISOBUTYL MALONIC ACID
ZINC: ZINC000001716647
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)(download the PDF file).
  • 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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