|
Ligand ID | NTL |
InChI | InChI=1S/C23H43N5O8/c1-5-27-15-8-13(25)18(35-21-14(28-11(2)29)7-6-12(9-24)34-21)16(30)19(15)36-22-17(31)20(26-4)23(3,32)10-33-22/h6,13-22,26-27,30-32H,5,7-10,24-25H2,1-4H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-/m0/s1 |
InChIKey | GQIIPKQUZXGMPH-PWAQZHRDSA-N |
SMILES | Software | SMILES |
---|
OpenEye OEToolkits 2.0.7 | CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)NC(=O)C)N | ACDLabs 12.01 | CCNC1C(C(C(C(C1)N)OC2C(CC=C(CN)O2)NC(C)=O)O)OC3OCC(C)(C(C3O)NC)O | OpenEye OEToolkits 2.0.7 | CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)NC(=O)C)N | CACTVS 3.385 | CCN[CH]1C[CH](N)[CH](O[CH]2OC(=CC[CH]2NC(C)=O)CN)[CH](O)[CH]1O[CH]3OC[C](C)(O)[CH](NC)[CH]3O | CACTVS 3.385 | CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2NC(C)=O)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@@H](NC)[C@H]3O |
|
Formula | C23 H43 N5 O8 |
Name | N-[(2S,3R)-2-{[(1R,2S,3S,4R,6S)-6-amino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-lyxopyranosyl]oxy}-4-(ethylamino) -2-hydroxycyclohexyl]oxy}-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide; acetylated-netilmicin |
ChEMBL | |
DrugBank | |
ZINC |
|
PDB chain | 6vr3 Chain A Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|