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W80 : Summary
Code ![](/pdbe/static/images/help.png)
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W80
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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-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-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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C21 H24 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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332.442 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 |
Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc3 |
SMILES
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CACTVS |
3.385 |
CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC |
Canonical SMILES
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CACTVS |
3.385 |
CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H24N4/c1-15-9-20(25-21(22)10-15)8-5-17-11-19(14-24-13-17)18-6-3-16(4-7-18)12-23-2/h3-4,6-7,9-11,13-14,23H,5,8,12H2,1-2H3,(H2,22,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DWEUCJPXVJGNQN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (25 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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2017-09-05
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-06
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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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