Structure of PDB 5t6g Chain B Binding Site BS01 |
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| Ligand ID | N40 |
| InChI | InChI=1S/C24H45N3O5S/c1-2-3-4-5-6-10-15-33(31,32)27-22(16-19-11-8-7-9-12-19)24(30)26-21(18-28)17-20-13-14-25-23(20)29/h19-22,27-28H,2-18H2,1H3,(H,25,29)(H,26,30)/t20-,21-,22-/m0/s1 |
| InChIKey | RZTXHLLGLPTYGI-FKBYEOEOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CCCCCCCCS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO | | OpenEye OEToolkits 2.0.6 | CCCCCCCCS(=O)(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO | | CACTVS 3.385 | CCCCCCCC[S](=O)(=O)N[CH](CC1CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O | | CACTVS 3.385 | CCCCCCCC[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O | | ACDLabs 12.01 | C(CCCCCCC)S(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O |
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| Formula | C24 H45 N3 O5 S |
| Name | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide;
3-cyclohexyl-N~2~-(octylsulfonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide (bound form) |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000584905783
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| PDB chain | 5t6g Chain B Residue 201
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| Enzyme Commision number |
2.7.7.48: RNA-directed RNA polymerase.
3.4.22.66: calicivirin.
3.6.1.15: nucleoside-triphosphate phosphatase. |
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