Structure of PDB 3rme Chain A Binding Site BS01 |
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| Ligand ID | RME |
| InChI | InChI=1S/C17H22N6O3/c1-13-4-5-18-16(12-13)20-15-3-2-14(23(24)25)17(21-15)19-6-7-22-8-10-26-11-9-22/h2-5,12H,6-11H2,1H3,(H2,18,19,20,21) |
| InChIKey | OAEWOLLUOVFYIT-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | Cc1ccnc(c1)Nc2ccc(c(n2)NCCN3CCOCC3)[N+](=O)[O-] | | CACTVS 3.385 | Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2)[N+]([O-])=O)c1 |
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| Formula | C17 H22 N6 O3 |
| Name | N6-(4-methylpyridin-2-yl)-N2-(2-morpholinoethyl)-3-nitropyridine-2,6-diamine;
~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine |
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| PDB chain | 3rme Chain A Residue 418
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