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BioLiP

PDB CCD ID: 1QQ
Number of entries in BioLiP: 6
Chemical formula: C6 H10 O3
InChI: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKey: JVQYSWDUAOAHFM-BYPYZUCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[C@H](C)C(=O)C(O)=O
OpenEye OEToolkits 1.7.0CCC(C)C(=O)C(=O)O
CACTVS 3.370CC[CH](C)C(=O)C(O)=O
OpenEye OEToolkits 1.7.0CC[C@H](C)C(=O)C(=O)O
ACDLabs 12.01O=C(C(=O)O)C(C)CC
Name:(3S)-3-methyl-2-oxopentanoic acid
DrugBank: DB15833
ZINC: ZINC000001532715
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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