Structure of PDB 4rzq Chain A Binding Site BS01 |
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| Ligand ID | Y7Y |
| InChI | InChI=1S/C13H20N2O5S/c1-19-10(16)6-4-3-5-9-11-8(7-21-9)15(12(17)14-11)13(18)20-2/h8-9,11H,3-7H2,1-2H3,(H,14,17)/t8-,9-,11-/m0/s1 |
| InChIKey | BNKOHWLXGAGMAQ-QXEWZRGKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | COC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(=O)OC | | OpenEye OEToolkits 1.7.6 | COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O)N2)C(=O)OC | | CACTVS 3.385 | COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OC | | ACDLabs 12.01 | O=C(OC)CCCCC1SCC2N(C(=O)OC)C(=O)NC12 | | CACTVS 3.385 | COC(=O)CCCC[CH]1SC[CH]2[CH]1NC(=O)N2C(=O)OC |
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| Formula | C13 H20 N2 O5 S |
| Name | methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate |
| ChEMBL | |
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| PDB chain | 4rzq Chain A Residue 501
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