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Q9D : Summary
Code ![](/pdbe/static/images/help.png)
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Q9D
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C18 H18 N2 O5
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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342.346 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-] |
SMILES
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CACTVS |
3.385 |
CC(=O)[CH](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)C(Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2 |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)[C@H](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)[C@H](Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XMNMBBOQTUQLRM-KRWDZBQOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (25 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-10-07
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Last modified at ![](/pdbe/static/images/help.png)
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2020-09-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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