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- ChemComp-ZAT: 4,4'-DIACETYLDIPHENYLUREA-BIS(GUANYLHYDRAZONE) -

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Basic information

EntryDatabase: PDB chemical components / ID: ZAT
NameName: 4,4'-diacetyldiphenylurea-bis(guanylhydrazone)

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Chemical information

Composition
Formula: C19H24N10O / Number of atoms: 54 / Formula weight: 408.46 / Formal charge: 0
Others

2w0j

Type: non-polymer / Three letter code: ZAT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W0J
History
Create componentAug 18, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / 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 10.04O=C(Nc1ccc(cc1)\C(=N\NC(=[N@H])N)C)Nc2ccc(\C(=N\NC(=[N@H])N)C)cc2
CACTVS 3.341CC(=NNC(N)=N)c1ccc(NC(=O)Nc2ccc(cc2)C(C)=NNC(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]N=C(N)NN=C(C)c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=NNC(=N[H])N)C

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SMILES CANONICAL

CACTVS 3.341C\C(=N/NC(N)=N)c1ccc(NC(=O)Nc2ccc(cc2)\C(C)=N\NC(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/N/N=C(\C)/c1ccc(cc1)NC(=O)Nc2ccc(cc2)/C(=N/N/C(=N/[H])/N)/C

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InChI

InChI 1.03InChI=1S/C19H24N10O/c1-11(26-28-17(20)21)13-3-7-15(8-4-13)24-19(30)25-16-9-5-14(6-10-16)12(2)27-29-18(22)23/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30)/b26-11+,27-12+

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InChIKey

InChI 1.03HCAQGQIHBFVVIX-LYXAAFRTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-2-(1-{4-[({4-[(1E)-N-carbamimidoylethanehydrazonoyl]phenyl}carbamoyl)amino]phenyl}ethylidene)hydrazinecarboximidamide (non-preferred name)
OpenEye OEToolkits 1.5.01,3-bis[4-(N-carbamimidamido-C-methyl-carbonimidoyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-2w0j:
Crystal structure of Chk2 in complex with NSC 109555, a specific inhibitor

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