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| Ligand ID | H4S |
| InChI | InChI=1S/C50H100N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(55)52-43(41-51-42-40-45(54)49(58)50(59)48(42)57)47(56)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-51,53-54,56-59H,3-41H2,1-2H3,(H,52,55)/t42-,43-,44+,45-,47-,48-,49+,50+/m0/s1 |
| InChIKey | XXEARWSQDQWKKF-KVWQTNEHSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.370 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC | | OpenEye OEToolkits 1.7.2 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O | | ACDLabs 12.01 | O=C(NC(C(O)C(O)CCCCCCCCCCCCCC)CNC1C(O)C(O)C(O)C(O)C1)CCCCCCCCCCCCCCCCCCCCCCCCC | | CACTVS 3.370 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC | | OpenEye OEToolkits 1.7.2 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CNC1CC(C(C(C1O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O |
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| Formula | C50 H100 N2 O7 |
| Name | N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000096086668
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| PDB chain | 3rtq Chain A Residue 293
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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