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| Ligand ID | W5N |
| InChI | InChI=1S/C23H40N2O5/c1-14(2)6-11-18-23(4,30-18)20-19(28-5)17(12-13-22(20,3)27)29-21(26)25-16-9-7-15(24)8-10-16/h6,15-20,27H,7-13,24H2,1-5H3,(H,25,26)/t15-,16-,17-,18+,19-,20+,22-,23+/m1/s1 |
| InChIKey | HIVGAXHLTXHXTO-PGPLIXAESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]2(C)O[C@H]2CC=C(C)C)OC(=O)N[C@H]3CC[C@H](N)CC3 | | CACTVS 3.385 | CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=O)N[CH]3CC[CH](N)CC3 | | OpenEye OEToolkits 2.0.7 | CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O)NC3CCC(CC3)N)OC)C | | OpenEye OEToolkits 2.0.7 | CC(=CC[C@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC3CCC(CC3)N)OC)C |
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| Formula | C23 H40 N2 O5 |
| Name | [(1~{R},2~{S},3~{S},4~{R})-2-methoxy-4-methyl-3-[(2~{R},3~{S})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] ~{N}-(4-azanylcyclohexyl)carbamate;
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl N-(trans-4-aminocyclohexyl)carbamate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8oxg Chain B Residue 501
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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