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BioLiP Library

PDB CCD ID: OGS
Number of entries in BioLiP: 2
Chemical formula: C20 H32 O9 S
InChI: InChI=1S/C20H32O9S/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)28-20-19(23)18(22)17(21)16(29-20)13-27-30(24,25)26/h9-12,16-23H,2-8,13H2,1H3,(H,24,25,26)/t16-,17-,18+,19-,20+/m1/s1
InChIKey: YVWGSDRSYRDYCF-OBKDMQGPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2(C(O)C(O)C(Oc1ccc(cc1)CCCCCCCC)OC2COS(=O)(O)=O)O
CACTVS 3.385CCCCCCCCc1ccc(O[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]2O)cc1
CACTVS 3.385CCCCCCCCc1ccc(O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1
OpenEye OEToolkits 2.0.6CCCCCCCCc1ccc(cc1)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O
OpenEye OEToolkits 2.0.6CCCCCCCCc1ccc(cc1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O
Name:4-octylphenyl 6-O-sulfo-alpha-D-glucopyranoside
ChEMBL: CHEMBL4086163
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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