|
| Ligand ID | XZ3 |
| InChI | InChI=1S/C52H83NO13/c1-31-17-13-12-14-18-32(2)42(61-8)29-39-22-20-37(7)52(60,66-39)49(57)50(58)53-24-16-15-19-40(53)51(59)65-44(34(4)27-38-21-23-41(54)45(28-38)63-10)30-43(62-9)33(3)26-36(6)47(56)48(64-11)46(55)35(5)25-31/h12-14,17-18,26,31,33-35,37-45,47-48,54,56,60H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,42+,43-,44+,45-,47-,48+,52-/m1/s1 |
| InChIKey | BLFAIXPYVCRLSD-IBSUAFAJSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)OC)C)C)O)OC)C)C)C)OC | | ACDLabs 12.01 | OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(OC)C1)CCC2C | | CACTVS 3.385 | CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2C[C@@H](OC)[C@H](C)\C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC | | OpenEye OEToolkits 2.0.7 | C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H]([C@@H](C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)OC)C)/C)O)OC)C)C)/C)OC | | CACTVS 3.385 | CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2C[CH](OC)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC |
|
| Formula | C52 H83 N O13 |
| Name | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 8er7 Chain E Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
