| PDB CCD ID: | Q9D |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C18 H18 N2 O5 |
| InChI: | InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1 |
| InChIKey: | XMNMBBOQTUQLRM-KRWDZBQOSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CC(=O)[CH](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2 | | ACDLabs 12.01 | c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-] | | OpenEye OEToolkits 2.0.7 | CC(=O)C(Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2 | | OpenEye OEToolkits 2.0.7 | CC(=O)[C@H](Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2 | | CACTVS 3.385 | CC(=O)[C@H](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2 |
|
| Name: | benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate |
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