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XFM : Summary
Code
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XFM
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One-letter code
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X
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Molecule name
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6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-2-yl}ethyl)-4-methylpyridin-2-amine
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Systematic names
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Formula
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C21 H25 N5
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Formal charge
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0
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Molecular weight
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347.457 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c(cc(cc1N)CCc2nc(ccc2)CCc3nc(N)cc(c3)C)C |
SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(nc(c3)N)C |
Canonical SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(nc(c3)N)C |
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IUPAC InChI | InChI=1S/C21H25N5/c1-14-10-19(26-20(22)11-14)9-8-18-5-3-4-17(25-18)7-6-16-12-15(2)24-21(23)13-16/h3-5,10-13H,6-9H2,1-2H3,(H2,22,26)(H2,23,24) |
IUPAC InChI key | ZMKGFXFDYMNDSP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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51 (26 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2010-05-27
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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