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BioLiP

PDB CCD ID: F00
Number of entries in BioLiP: 3
Chemical formula: C17 H32 O6
InChI: InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h2,13-21H,1,3-12H2/t13-,14-,15-,16+,17+/m1/s1
InChIKey: YZRNUMHABGDGTN-MTSZKFMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=CCCCCCCCCCO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O)CO)O
OpenEye OEToolkits 2.0.7C=CCCCCCCCCCOC1C(C(OC(C1O)O)CO)O
CACTVS 3.385OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OCCCCCCCCCC=C)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](O)[CH](O)[CH](OCCCCCCCCCC=C)[CH]1O
Name:(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol
ZINC: ZINC000028570769
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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