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BioLiP

PDB CCD ID: SCG
Number of entries in BioLiP: 4
Chemical formula: C17 H24 O10
InChI: InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
InChIKey: CSKKDSFETGLMSB-NRZPKYKESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)C1=CO[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](C=C)[CH]1CC=O
OpenEye OEToolkits 1.5.0COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.341COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O
ACDLabs 10.04O=CCC2C(C(=O)OC)=COC(OC1OC(C(O)C(O)C1O)CO)C2\C=C
OpenEye OEToolkits 1.5.0COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Name:Secologanin;
METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
ChEMBL: CHEMBL1235867
ZINC: ZINC000004095728
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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