Structure of PDB 5d75 Chain A Binding Site BS03 |
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| Ligand ID | JEF |
| InChI | InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22?,23-,24?,25-,26?,27+,28-,29+,30?/m1/s1 |
| InChIKey | ICCXIDTYQFYPNV-RUMGZKRTSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | COCCOC(C)COC(C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)COCC(C)N | | ACDLabs 10.04 | O(C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCC(N)C)CC(OCCOC)C | | OpenEye OEToolkits 1.5.0 | C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N | | CACTVS 3.341 | COCCOC(C)COC(C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COCC(C)N | | OpenEye OEToolkits 1.5.0 | CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOC)N |
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| Formula | C30 H63 N O10 |
| Name | O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500);
JEFFAMINE |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5d75 Chain A Residue 303
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