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- ChemComp-PB4: N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: PB4
NameName: N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide
Synonyms: PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)

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Chemical information

Composition
Formula: C22H20F2N4O2 / Number of atoms: 50 / Formula weight: 410.417 / Formal charge: 0
Others

1xud

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PB4 / Model coordinates PDB-ID: 1XUD
History
Create componentOct 28, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04O=C(c2ncnc(C(=O)NCc1ccc(F)c(c1)C)c2)NCc3ccc(F)c(c3)C
CACTVS 3.341Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F
OpenEye OEToolkits 1.5.0Cc1cc(ccc1F)CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F

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SMILES CANONICAL

CACTVS 3.341Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F
OpenEye OEToolkits 1.5.0Cc1cc(ccc1F)CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F

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InChI

InChI 1.03InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)

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InChIKey

InChI 1.03PYFRREJCFXFNRR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide
OpenEye OEToolkits 1.5.0N,N'-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide

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PDB entries

Showing all 1 items

PDB-1xud:
Matrix metalloproteinase-13 complexed with non-zinc binding inhibitor

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