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BioLiP

PDB CCD ID: XNS
Number of entries in BioLiP: 2
Chemical formula: C16 H30 O8
InChI: InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13-,14+,15+,16+/m1/s1
InChIKey: ZJZBQHWSENWEMY-VMMWWAARSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.385COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 12.01O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.9.2COC(=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.385COC(=O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
Name:METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE
ZINC: ZINC000036463472
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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