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- ChemComp-942: N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 942
NameName: N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzamide

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Chemical information

Composition
Formula: C16H20N4O3 / Number of atoms: 43 / Formula weight: 316.355 / Formal charge: 0
Others

4b42

Type: non-polymer / PDB classification: HETAIN / Three letter code: 942 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B42
History
Create componentJul 27, 2012
Initial releaseOct 26, 2012
Modify descriptorSep 5, 2014
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 12.01O=C(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)CCCC)C
CACTVS 3.385CCCCN1C(=O)NC(=O)C(=C1N)N(C)C(=O)c2ccccc2
OpenEye OEToolkits 1.9.2CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2ccccc2)N

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SMILES CANONICAL

CACTVS 3.385CCCCN1C(=O)NC(=O)C(=C1N)N(C)C(=O)c2ccccc2
OpenEye OEToolkits 1.9.2CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2ccccc2)N

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InChI

InChI 1.03InChI=1S/C16H20N4O3/c1-3-4-10-20-13(17)12(14(21)18-16(20)23)19(2)15(22)11-8-6-5-7-9-11/h5-9H,3-4,10,17H2,1-2H3,(H,18,21,23)

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InChIKey

InChI 1.03DXPUKFZNLUENQV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzamide
OpenEye OEToolkits 1.9.2N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-4b42:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor

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