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BioLiP

PDB CCD ID: 07E
Number of entries in BioLiP: 1
Chemical formula: C9 H18 O6
InChI: InChI=1S/C9H18O6/c1-5(10)2-3-14-9-8(13)7(12)6(11)4-15-9/h5-13H,2-4H2,1H3/t5-,6+,7-,8+,9+/m0/s1
InChIKey: KAKVKOIRYXYSBS-KVEIKIFDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(CCC(O)C)C1OCC(O)C(O)C1O
CACTVS 3.370C[CH](O)CCO[CH]1OC[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.2C[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
CACTVS 3.370C[C@H](O)CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2CC(CCOC1C(C(C(CO1)O)O)O)O
Name:(3S)-3-hydroxybutyl beta-D-xylopyranoside;
(3S)-3-hydroxybutyl beta-D-xyloside;
(3S)-3-hydroxybutyl D-xyloside;
(3S)-3-hydroxybutyl xyloside
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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