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1Q7 : Summary
Code ![](/pdbe/static/images/help.png)
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1Q7
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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'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(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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C17 H25 N5 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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331.413 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(cc1COCC(OCc2nc(N)cc(c2)C)CN)C |
SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C |
Canonical SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)COC[C@@H](CN)OCc2cc(cc(n2)N)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FVCUZJIKIIWHJD-OAHLLOKOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (24 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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2013-04-25
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Last modified at ![](/pdbe/static/images/help.png)
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2013-09-13
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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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