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BioLiP

PDB CCD ID: 7DW
Number of entries in BioLiP: 4
Chemical formula: C41 H72 F N O9
InChI: InChI=1S/C41H72FNO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-34(45)37(47)33(30-51-41-40(50)39(49)38(48)35(29-44)52-41)43-36(46)24-21-18-15-12-11-13-16-19-22-31-25-27-32(42)28-26-31/h25-28,33-35,37-41,44-45,47-50H,2-24,29-30H2,1H3,(H,43,46)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1
InChIKey: GIXLTJURKGIRDL-IWVUWWQKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc2ccc(F)cc2
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCc2ccc(cc2)F)O)O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCc2ccc(cc2)F)O)O
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCCc2ccc(F)cc2
ACDLabs 12.01Fc1ccc(cc1)CCCCCCCCCCC(=O)NC(COC2OC(C(O)C(O)C2O)CO)C(O)C(O)CCCCCCCCCCCCCC
Name:11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
ZINC: ZINC000197158191
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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