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BioLiP

PDB CCD ID: 6LS
Number of entries in BioLiP: 2
Chemical formula: C13 H26 O5
InChI: InChI=1S/C13H26O5/c1-2-3-4-5-6-7-17-12-8-10(15)13(16)11(9-14)18-12/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1
InChIKey: IRECALVMQPMJAW-NDBYEHHHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCO[CH]1C[CH](O)[CH](O)[CH](CO)O1
OpenEye OEToolkits 2.0.5CCCCCCCOC1CC(C(C(O1)CO)O)O
OpenEye OEToolkits 2.0.5CCCCCCCO[C@@H]1C[C@H]([C@@H]([C@H](O1)CO)O)O
CACTVS 3.385CCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1
Name:heptyl 2-deoxy-alpha-D-mannopyranoside;
2-Deoxy-Heptylmannoside;
heptyl 2-deoxy-alpha-D-mannoside;
heptyl 2-deoxy-D-mannoside;
heptyl 2-deoxy-mannoside
ChEMBL: CHEMBL3417102
ZINC: ZINC000299859964
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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