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BioLiP

PDB CCD ID: U8V
Number of entries in BioLiP: 3
Chemical formula: C10 H18 O7
InChI: InChI=1S/C10H18O7/c1-2-3-6(11)16-4-5-7(12)8(13)9(14)10(15)17-5/h5,7-10,12-15H,2-4H2,1H3/t5-,7-,8+,9-,10+/m1/s1
InChIKey: ZRXPGZBHTLDSIT-HOQQJHGQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CCCC(=O)OCC1C(C(C(C(O1)O)O)O)O
OpenEye OEToolkits 2.0.7CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
ACDLabs 12.01OC1C(C(O)C(O)C(COC(=O)CCC)O1)O
CACTVS 3.385CCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Name:6-O-butanoyl-alpha-D-glucopyranose
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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