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584 : Summary
Code 
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584
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One-letter code
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X
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Molecule name
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(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
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Systematic names
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Formula
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C19 H23 F2 N5 O2
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Formal charge
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0
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Molecular weight
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391.415 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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ACDLabs |
12.01 |
c2(Nc1cc(F)c(O)c(c1)F)ncc3c(n2)N(CCC(C)C)C(C(=O)N3C)C |
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SMILES
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CACTVS |
3.385 |
CC(C)CCN1[CH](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 |
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SMILES
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OpenEye OEToolkits |
1.9.2 |
CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C |
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Canonical SMILES
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CACTVS |
3.385 |
CC(C)CCN1[C@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 |
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Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
C[C@@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C |
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IUPAC InChI | InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)/t11-/m1/s1 |
IUPAC InChI key | DTEKTGDVSARYDS-LLVKDONJSA-N |
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wwPDB Information |
Atom count
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51 (28 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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2015-08-19
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Last modified at
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2015-08-28
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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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Protein Data Bank 
