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| Ligand ID | PJR |
| InChI | InChI=1S/C24H38F2N3O8S/c1-13(2)9-18(21(31)28-19(22(32)38(34,35)36)11-15-5-8-27-20(15)30)29-23(33)37-12-16-10-17(16)14-3-6-24(25,26)7-4-14/h13-19,22,32H,3-12H2,1-2H3,(H3-2,27,28,29,30,31,33,34,35,36)/q-1/p+2/t15-,16+,17+,18-,19-,22-/m0/s1 |
| InChIKey | ACNPODIUBZVYHB-WUOGMODZSA-P |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2CCC(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S+](O)(O)=O | | CACTVS 3.385 | CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCC(F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O | | OpenEye OEToolkits 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2C3CCC(CC3)(F)F | | OpenEye OEToolkits 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)[S+](=O)(O)O)NC(=O)OC[C@H]2C[C@@H]2C3CCC(CC3)(F)F |
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| Formula | C24 H40 F2 N3 O8 S |
| Name | [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8czv Chain A Residue 402
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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