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| Ligand ID | 09N |
| InChI | InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1 |
| InChIKey | WSXMIFGRYXQZQZ-ULOPOQRHSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.2 | CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O)O | | ACDLabs 12.01 | O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCC\C=C/C\C=C/CCCCC | | CACTVS 3.370 | CCCCCCCCCCCCCC[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)CCCCCCCCC\C=C/C\C=C/CCCCC | | OpenEye OEToolkits 1.7.2 | CCCCCCCCCCCCCC[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)CCCCCCCCC/C=C\C/C=C\CCCCC)O)O | | CACTVS 3.370 | CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCCC |
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| Formula | C44 H83 N O9 |
| Name | (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide;
C20:2-alpha-galactosylceramide |
| ChEMBL | CHEMBL558552 |
| DrugBank | |
| ZINC | ZINC000087520316
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| PDB chain | 3ubx Chain A Residue 287
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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