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BioLiP

PDB CCD ID: C8F
Number of entries in BioLiP: 1
Chemical formula: C38 H66 F N O9
InChI: InChI=1S/C38H66FNO9/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-31(42)34(44)30(27-48-38-37(47)36(46)35(45)32(26-41)49-38)40-33(43)21-18-15-12-13-16-19-28-22-24-29(39)25-23-28/h22-25,30-32,34-38,41-42,44-47H,2-21,26-27H2,1H3,(H,40,43)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1
InChIKey: FBUHIWMNUBFIJZ-ZORUMLJWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCc2ccc(cc2)F)O)O
CACTVS 3.341CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCc2ccc(F)cc2
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC[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)CCCCCCCc2ccc(cc2)F)O)O
ACDLabs 10.04Fc1ccc(cc1)CCCCCCCC(=O)NC(COC2OC(C(O)C(O)C2O)CO)C(O)C(O)CCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCC[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)CCCCCCCc2ccc(F)cc2
Name:8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide;
(2S,3S,4R)-N-4-FLUOROPHENYLOCTANOYL- 1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
ChEMBL: CHEMBL1231634
ZINC: ZINC000058632869
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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