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- ChemComp-FD7: N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: FD7
NameName: N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea

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Chemical information

Composition
Formula: C14H22N4O / Number of atoms: 41 / Formula weight: 262.351 / Formal charge: 0
Others

6ct5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FD7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CT5
History
Create componentMar 23, 2018
Initial releaseFeb 6, 2019
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 12.01c1(c(cccc1CC)CC)NC(=O)N/C(=N)NCC
CACTVS 3.385CCNC(=N)NC(=O)Nc1c(CC)cccc1CC
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)NC(=N)NCC)CC

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SMILES CANONICAL

CACTVS 3.385CCNC(=N)NC(=O)Nc1c(CC)cccc1CC
OpenEye OEToolkits 2.0.6[H]/N=C(/NCC)\NC(=O)Nc1c(cccc1CC)CC

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InChI

InChI 1.03InChI=1S/C14H22N4O/c1-4-10-8-7-9-11(5-2)12(10)17-14(19)18-13(15)16-6-3/h7-9H,4-6H2,1-3H3,(H4,15,16,17,18,19)

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InChIKey

InChI 1.03VHGRQUGTHVVVTE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
OpenEye OEToolkits 2.0.61-(2,6-diethylphenyl)-3-(~{N}-ethylcarbamimidoyl)urea

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PDB entries

Showing all 4 items

PDB-6ct5:
PptT PAP(CoA) 8918 complex

PDB-7b4r:
Structure of the 4'-phosphopantetheinyl transferase PptAb from Mycobacterium abscessus in complex with Coenzyme A and N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea

PDB-7bdw:
Crystal structure of mycobacterial PptAb in complex with ACP and compound 8918

PDB-7mcj:
Crystal Structure of S-adenosylmethionine-dependent methyltransferase UmaA from Mycobacterium tuberculosis in complex with compound 8918

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