Structure of PDB 1n1l Chain A Binding Site BS04 |
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| Ligand ID | TRL |
| InChI | InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1 |
| InChIKey | NOWIRVOXJOWTSQ-FXUDXRNXSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CCC(C=O)C1C(CCN1C(=O)C(C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C | | OpenEye OEToolkits 1.5.0 | CC[C@H](C=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C | | CACTVS 3.341 | CC[C@H](C=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N[S](C)(=O)=O | | CACTVS 3.341 | CC[CH](C=O)[CH]1[CH](CCN1C(=O)[CH](NC(=O)OC(C)(C)C)C(C)C)N[S](C)(=O)=O | | ACDLabs 10.04 | O=C(N1CCC(NS(=O)(=O)C)C1C(C=O)CC)C(NC(=O)OC(C)(C)C)C(C)C |
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| Formula | C19 H35 N3 O6 S |
| Name | {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER;
GW472467X |
| ChEMBL | |
| DrugBank | DB08644 |
| ZINC | ZINC000038321466
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| PDB chain | 1n1l Chain A Residue 200
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