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FU3 : Summary
Code
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FU3
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One-letter code
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X
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Molecule name
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2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
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Systematic names
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Formula
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C21 H22 Cl2 F3 N5 O2
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Formal charge
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0
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Molecular weight
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504.333 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
FC(F)(F)CCCOc4cc(Cl)cc(Cl)c4c1nc(nc3c1CN(C(=O)NC2CCC2)C3)N |
SMILES
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CACTVS |
3.370 |
Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1c(cc(c(c1OCCCC(F)(F)F)c2c3c(nc(n2)N)CN(C3)C(=O)NC4CCC4)Cl)Cl |
Canonical SMILES
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CACTVS |
3.370 |
Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1c(cc(c(c1OCCCC(F)(F)F)c2c3c(nc(n2)N)CN(C3)C(=O)NC4CCC4)Cl)Cl |
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IUPAC InChI | InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30) |
IUPAC InChI key | OQTGWGQVJCWDDT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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55 (33 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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2011-03-21
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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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