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| Ligand ID | XSV |
| InChI | InChI=1S/C38H44F6N6O9S/c1-34(15-16-34)60(55,56)49-32(53)36-19-21(36)9-6-4-3-5-7-10-25(47-33(54)59-35(13-8-14-35)38(42,43)44)31(52)50-20-23(18-27(50)29(51)48-36)58-30-28(37(39,40)41)45-26-17-22(57-2)11-12-24(26)46-30/h6,9,11-12,17,21,23,25,27H,3-5,7-8,10,13-16,18-20H2,1-2H3,(H,47,54)(H,48,51)(H,49,53)/b9-6-/t21-,23-,25+,27+,36-/m1/s1 |
| InChIKey | KWAMFFSETRPXMK-KWYJPSOSSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | COc1ccc2nc(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(CCC7)C(F)(F)F)c(nc2c1)C(F)(F)F | | OpenEye OEToolkits 2.0.7 | CC1(CC1)S(=O)(=O)NC(=O)C23CC2C=CCCCCCC(C(=O)N4CC(CC4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)OC7(CCC7)C(F)(F)F | | ACDLabs 12.01 | C47C(NC(C1N(CC(C1)Oc3nc2c(cc(cc2)OC)nc3C(F)(F)F)C(C(CCCCCC=C4)NC(=O)OC5(CCC5)C(F)(F)F)=O)=O)(C(NS(C6(CC6)C)(=O)=O)=O)C7 | | OpenEye OEToolkits 2.0.7 | CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)OC7(CCC7)C(F)(F)F | | CACTVS 3.385 | COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(CCC7)C(F)(F)F)c(nc2c1)C(F)(F)F |
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| Formula | C38 H44 F6 N6 O9 S |
| Name | 1-(trifluoromethyl)cyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate;
NR02-59 |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7l7n Chain A Residue 1202
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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