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BioLiP

PDB CCD ID: 0HJ
Number of entries in BioLiP: 2
Chemical formula: C62 H118 O13
InChI: InChI=1S/C62H118O13/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-39-43-50(60(71)72-47-53-55(66)57(68)59(70)62(74-53)75-61-58(69)56(67)54(65)52(46-63)73-61)51(64)44-40-36-33-30-27-24-21-18-19-22-25-28-31-34-38-42-49-45-48(49)41-37-8-6-4-2/h48-59,61-70H,3-47H2,1-2H3/t48-,49-,50+,51+,52-,53-,54-,55-,56+,57+,58-,59-,61-,62-/m1/s1
InChIKey: UXMPVSBQNLANCZ-LXOPDUSLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCCCCCC1CC1CCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCC[C@@H]([C@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CCCCCC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCC[C@@H]([C@@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CCCCCC)C(=O)OC[C@H]2O[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCC)O)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCC[CH]([CH](O)CCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCC)C(=O)OC[CH]2O[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]2O
Name:6-O-[(2S)-2-{(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl}tricosanoyl]-alpha-D-glucopyranosyl alpha-D-glucopyranoside
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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