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BioLiP

PDB CCD ID: XII
Number of entries in BioLiP: 1
Chemical formula: C6 H12 O5
InChI: InChI=1S/C6H12O5/c1-6(11,2-4(7)8)3-5(9)10/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t6-/m1/s1
InChIKey: LENSSSSJMZWHIU-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@](CC(O)O)(CC(=O)O)O
ACDLabs 12.01OC(=O)CC(O)(C)CC(O)O
CACTVS 3.385C[C@@](O)(CC(O)O)CC(O)=O
OpenEye OEToolkits 2.0.7CC(CC(O)O)(CC(=O)O)O
CACTVS 3.385C[C](O)(CC(O)O)CC(O)=O
Name:(3R)-3,5,5-trihydroxy-3-methylpentanoic acid
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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