Structure of PDB 8okk Chain B Binding Site BS01 |
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| Ligand ID | 83F |
| InChI | InChI=1S/C23H40N4O6/c1-13(2)18(26-22(32)33-23(4,5)6)21(31)27-11-14(3)9-17(27)20(30)25-16(12-28)10-15-7-8-24-19(15)29/h13-18,28H,7-12H2,1-6H3,(H,24,29)(H,25,30)(H,26,32)/t14-,15-,16-,17-,18-/m0/s1 |
| InChIKey | CUINDADQQONHSA-ATIWLJMLSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC1CC(N(C1)C(=O)C(C(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC2CCNC2=O)CO | | CACTVS 3.385 | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)N[C@H](CO)C[C@@H]2CCNC2=O | | CACTVS 3.385 | CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)N1C[CH](C)C[CH]1C(=O)N[CH](CO)C[CH]2CCNC2=O | | OpenEye OEToolkits 2.0.7 | C[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO |
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| Formula | C23 H40 N4 O6 |
| Name | tert-butyl-N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate;
tert-butyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate |
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| PDB chain | 8okk Chain B Residue 401
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