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BioLiP

PDB CCD ID: U9D
Number of entries in BioLiP: 0
Chemical formula: C9 H18 O5
InChI: InChI=1S/C9H18O5/c1-11-5-6-4-7(12-2)8(13-3)9(10)14-6/h6-10H,4-5H2,1-3H3/t6-,7-,8+,9?/m0/s1
InChIKey: VGIKFUPOZBZSKX-VTBDLZGYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCC1CC(C(C(O1)O)OC)OC
OpenEye OEToolkits 2.0.7COC[C@@H]1C[C@@H]([C@H](C(O1)O)OC)OC
CACTVS 3.385COC[C@@H]1C[C@H](OC)[C@@H](OC)[C@@H](O)O1
CACTVS 3.385COC[CH]1C[CH](OC)[CH](OC)[CH](O)O1
ACDLabs 12.01C1C(OC(C(C1OC)OC)O)COC
Name:4-deoxy-2,3,6-tri-O-methyl-alpha-D-xylo-hexopyranose

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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