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2IK : Summary
Code 
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2IK
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One-letter code 
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X
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Molecule name 
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6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
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Systematic names 
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Formula 
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C22 H27 N5
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Formal charge 
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0
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Molecular weight 
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361.483 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C |
SMILES
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CACTVS |
3.385 |
Cc1cc(N)nc(CCc2cccc(c2)[CH](N)Cc3cc(C)cc(N)n3)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)N |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1cc(N)nc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(N)n3)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)CCc2cccc(c2)[C@H](Cc3cc(cc(n3)N)C)N |
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IUPAC InChI  | InChI=1S/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/m0/s1 |
IUPAC InChI key  | HPGDXHOKQNTRIC-FQEVSTJZSA-N |
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wwPDB Information |
Atom count 
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54 (27 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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2014-03-15
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Last modified at 
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2014-05-02
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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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