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| Ligand ID | 60Z |
| InChI | InChI=1S/C36H51NO7/c1-5-28(23-27-16-10-8-11-17-27)31-19-12-7-6-9-15-24(2)32(38)26(4)30-21-20-25(3)36(42,44-30)33(39)34(40)37-22-14-13-18-29(37)35(41)43-31/h6,8-12,16-17,19,24-26,28-32,38,42H,5,7,13-15,18,20-23H2,1-4H3/b9-6+,19-12+/t24-,25-,26+,28-,29+,30+,31+,32+,36-/m1/s1 |
| InChIKey | GXUHHYCGCXNPBU-YNPSNRGGSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.4 | CCC(Cc1ccccc1)C2C=CCC=CCC(C(C(C3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)C)O)C | | ACDLabs 12.01 | C14(OC(C(C(C(C)CC=CCC=CC(OC(C2CCCCN2C(=O)C1=O)=O)C(Cc3ccccc3)CC)O)C)CCC4C)O | | OpenEye OEToolkits 2.0.4 | CC[C@H](Cc1ccccc1)[C@@H]2/C=C/C/C=C/C[C@H]([C@@H]([C@H]([C@@H]3CC[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)O)C)C)O)C | | CACTVS 3.385 | CC[CH](Cc1ccccc1)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH](CC[CH]4C)[CH](C)[CH](O)[CH](C)CC=CCC=C2 | | CACTVS 3.385 | CC[C@H](Cc1ccccc1)[C@H]\2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H](CC[C@H]4C)[C@H](C)[C@@H](O)[C@H](C)C\C=C\C/C=C\2 |
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| Formula | C36 H51 N O7 |
| Name | (3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6oqa Chain E Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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