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BioLiP

PDB CCD ID: SGF
Number of entries in BioLiP: 5
Chemical formula: C24 H47 N O10 S
InChI: InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1
InChIKey: BXSULSOCJNTUJS-YTBMLWRQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)OC1C(O)C(OC(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)N)O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)N)O
CACTVS 3.370CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O
Name:(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside;
Sphingosine-1-galactoside-3-sulfate
ZINC: ZINC000064633940
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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