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BioLiP

PDB CCD ID: 49X
Number of entries in BioLiP: 4
Chemical formula: C39 H67 N O8
InChI: InChI=1S/C39H67NO8/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-32(42)36(44)31(27-28-33-37(45)39(47)38(46)34(29-41)48-33)40-35(43)26-21-15-12-13-17-22-30-23-18-16-19-24-30/h16,18-19,23-24,27-28,31-34,36-39,41-42,44-47H,2-15,17,20-22,25-26,29H2,1H3,(H,40,43)/b28-27+/t31-,32+,33+,34+,36-,37-,38-,39+/m0/s1
InChIKey: RWGUVAAXYHWJFZ-CSYYKWSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC[C@H]([C@H]([C@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCc2ccccc2)O)O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCC(C(C(C=CC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCc2ccccc2)O)O
CACTVS 3.385CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1)/C=C/[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](NC(=O)CCCCCCCc1ccccc1)C=C[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
ACDLabs 12.01O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCc2ccccc2
Name:(1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol;
GCK152
ZINC: ZINC000096095546
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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