Structure of PDB 6rt8 Chain E Binding Site BS01 |
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| Ligand ID | KJE |
| InChI | InChI=1S/C21H25N2O2/c1-3-14-10-15-11-18(21(24)25-2)20-17(8-9-23(12-14)13-15)16-6-4-5-7-19(16)22-20/h4-7,10,12,15,17-18H,3,8-9,11,13H2,1-2H3/q+1/t15-,17+,18+/m0/s1 |
| InChIKey | ULODILYUCKTWMV-CGTJXYLNSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCC1=C[C@H]2C[C@@H](C(=O)OC)C3=Nc4ccccc4[C@H]3CC[N@@+](=C1)C2 | | OpenEye OEToolkits 2.0.7 | CCC1=CC2CC(C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC | | OpenEye OEToolkits 2.0.7 | CCC1=C[C@H]2C[C@H](C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC | | CACTVS 3.385 | CCC1=C[CH]2C[CH](C(=O)OC)C3=Nc4ccccc4[CH]3CC[N+](=C1)C2 |
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| Formula | C21 H25 N2 O2 |
| Name | 18-carboxymethoxy-cleaviminium |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6rt8 Chain E Residue 401
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