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JOQ : Summary
Code ![](/pdbe/static/images/help.png)
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JOQ
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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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[4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-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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C13 H15 N3 O4
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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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277.276 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NCc1ccc(COC(=O)N[CH]2CC(=O)NC2=O)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1CN)COC(=O)NC2CC(=O)NC2=O |
Canonical SMILES
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CACTVS |
3.385 |
NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1CN)COC(=O)N[C@H]2CC(=O)NC2=O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H15N3O4/c14-6-8-1-3-9(4-2-8)7-20-13(19)15-10-5-11(17)16-12(10)18/h1-4,10H,5-7,14H2,(H,15,19)(H,16,17,18)/t10-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PPHDAIUDWPTCMT-JTQLQIEISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (20 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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2019-03-14
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Last modified at ![](/pdbe/static/images/help.png)
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2019-08-02
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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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