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QJ4 : Summary
Code ![](/pdbe/static/images/help.png)
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QJ4
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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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6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine)
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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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C19 H28 N4
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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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312.452 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 |
n1c(N)cc(cc1CCCCCCCc2nc(N)cc(c2)C)C |
SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)CCCCCCCc2cc(cc(n2)N)C |
Canonical SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)CCCCCCCc2cc(cc(n2)N)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H28N4/c1-14-10-16(22-18(20)12-14)8-6-4-3-5-7-9-17-11-15(2)13-19(21)23-17/h10-13H,3-9H2,1-2H3,(H2,20,22)(H2,21,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FSVLONGGRYPEKX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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51 (23 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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2013-03-28
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Last modified at ![](/pdbe/static/images/help.png)
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2013-08-02
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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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