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JK4 : Summary
Code
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JK4
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One-letter code
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X
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Molecule name
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6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
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Systematic names
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Formula
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C21 H26 F4 N4 O
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Formal charge
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0
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Molecular weight
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426.451 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc1cccc(c1F)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C |
SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cccc(F)c3F)c1 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3F)F)(F)F |
Canonical SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(F)c3F)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3cccc(c3F)F)(F)F |
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IUPAC InChI | InChI=1S/C21H26F4N4O/c1-13-7-15(29-19(26)8-13)9-14-10-28-11-18(14)30-6-5-27-12-21(24,25)16-3-2-4-17(22)20(16)23/h2-4,7-8,14,18,27-28H,5-6,9-12H2,1H3,(H2,26,29)/t14-,18+/m1/s1 |
IUPAC InChI key | SGDIVHJKRFAKAS-KDOFPFPSSA-N |
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wwPDB Information |
Atom count
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56 (30 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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2011-07-25
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Last modified at
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2011-09-23
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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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