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J3B : Summary
Code ![](/pdbe/static/images/help.png)
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J3B
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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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(3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
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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 H16 N4 O2
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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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260.292 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 |
NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O |
Canonical SMILES
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CACTVS |
3.385 |
NC(=N)c1ccc(NC(=O)[C@@H]2CCCNC2=O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
[H]/N=C(/c1ccc(cc1)NC(=O)[C@@H]2CCCNC2=O)\N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H16N4O2/c14-11(15)8-3-5-9(6-4-8)17-13(19)10-2-1-7-16-12(10)18/h3-6,10H,1-2,7H2,(H3,14,15)(H,16,18)(H,17,19)/t10-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IZWNURHHAQZXMJ-SNVBAGLBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (19 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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2019-01-17
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Last modified at ![](/pdbe/static/images/help.png)
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2019-02-01
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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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