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| Ligand ID | 7ON |
| InChI | InChI=1S/C31H44F3N5O6/c32-31(33,34)30(45)38-23(17-7-2-1-3-8-17)29(44)39-16-19-9-6-12-21(19)24(39)27(42)37-22(15-18-13-14-35-26(18)41)25(40)28(43)36-20-10-4-5-11-20/h17-24H,1-16H2,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t18-,19-,21-,22-,23-,24-/m0/s1 |
| InChIKey | ICGMMLTUQDVAST-HEZDJTGRSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | FC(F)(F)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCC[CH]3[CH]2C(=O)N[CH](C[CH]4CCNC4=O)C(=O)C(=O)NC5CCCC5 | | OpenEye OEToolkits 2.0.7 | C1CCC(CC1)C(C(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)C(=O)C(=O)NC5CCCC5)NC(=O)C(F)(F)F | | OpenEye OEToolkits 2.0.7 | C1CCC(CC1)[C@@H](C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(=O)C(=O)NC5CCCC5)NC(=O)C(F)(F)F | | CACTVS 3.385 | FC(F)(F)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(=O)C(=O)NC5CCCC5 |
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| Formula | C31 H44 F3 N5 O6 |
| Name | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8ign Chain A Residue 401
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