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084 : Summary
Code
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084
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One-letter code
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X
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Molecule name
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4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE
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Systematic names
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Formula
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C28 H29 F3 N6
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Formal charge
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0
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Molecular weight
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506.565 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
FC(F)(F)c5cccc(c1nc(n(c1c2nc(ncc2)NC(c3ccccc3)C)C)C4CCNCC4)c5 |
SMILES
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CACTVS |
3.341 |
C[CH](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H](c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F |
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IUPAC InChI | InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1 |
IUPAC InChI key | QICPQLFMWYQJGX-SFHVURJKSA-N |
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wwPDB Information |
Atom count
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66 (37 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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2003-03-25
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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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