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- ChemComp-KR1: 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: KR1
NameName: 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile

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Chemical information

Composition
Formula: C22H20FN5O3 / Number of atoms: 51 / Formula weight: 421.424 / Formal charge: 0
Others

3lak

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KR1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LAK
History
Create componentJan 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

CACTVS 3.352CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1)C(=O)C2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C#N

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SMILES CANONICAL

CACTVS 3.352CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1)C(=O)C2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C#N

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InChI

InChI 1.03InChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31)

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InChIKey

InChI 1.03SORPAQIMHXALKW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.13-[3-[(2-azanyl-6-fluoro-pyridin-4-yl)methyl]-2,6-dioxo-5-propan-2-yl-pyrimidin-4-yl]carbonyl-5-methyl-benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-3lak:
Crystal structure of HIV-1 reverse transcriptase in complex with N1-heterocycle pyrimidinedione non-nucleoside inhibitor

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