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BioLiP Library

PDB CCD ID: 7FI
Number of entries in BioLiP: 4
Chemical formula: C8 H16 O4
InChI: InChI=1S/C8H16O4/c1-5(2)3-4-6(9)7(10)8(11)12/h5-7,9-10H,3-4H2,1-2H3,(H,11,12)/t6-,7-/m1/s1
InChIKey: GGZLDTFSYRKUEP-RNFRBKRXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CC[CH](O)[CH](O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CCC(C(C(=O)O)O)O
CACTVS 3.385CC(C)CC[C@@H](O)[C@@H](O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC[C@H]([C@H](C(=O)O)O)O
Name:(2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid;
2R,3R-2,3-dihydroxy-6-methyl-heptanoate
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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