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- ChemComp-569: (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 569
NameName: (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one

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Chemical information

Composition
Formula: C21H15F4N5O2 / Number of atoms: 47 / Formula weight: 445.37 / Formal charge: 0
Others

3inh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 569 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3INH
History
Create componentAug 21, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 11.02O=C3N(C(=NC3(c2cc(c1cncnc1)c(F)cc2)c4ccc(OC(F)(F)F)cc4)N)C
CACTVS 3.352CN1C(=N[C](C1=O)(c2ccc(OC(F)(F)F)cc2)c3ccc(F)c(c3)c4cncnc4)N
OpenEye OEToolkits 1.7.0CN1C(=O)C(N=C1N)(c2ccc(cc2)OC(F)(F)F)c3ccc(c(c3)c4cncnc4)F

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SMILES CANONICAL

CACTVS 3.352CN1C(=N[C@](C1=O)(c2ccc(OC(F)(F)F)cc2)c3ccc(F)c(c3)c4cncnc4)N
OpenEye OEToolkits 1.7.0CN1C(=O)[C@@](N=C1N)(c2ccc(cc2)OC(F)(F)F)c3ccc(c(c3)c4cncnc4)F

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InChI

InChI 1.03InChI=1S/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/m1/s1

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InChIKey

InChI 1.03RNJTYVPMRSKRKE-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(5R)-2-amino-5-[4-fluoro-3-(pyrimidin-5-yl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.6.1(5R)-2-azanyl-5-(4-fluoro-3-pyrimidin-5-yl-phenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one

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PDB entries

Showing all 1 items

PDB-3inh:
Bace1 with the aminohydantoin Compound R-58

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