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- ChemComp-YCF: (2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)h... -

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Basic information

EntryDatabase: PDB chemical components / ID: YCF
NameName: (2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide

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Chemical information

Composition
Formula: C19H24N10O3 / Number of atoms: 56 / Formula weight: 440.459 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: YCF / Ideal coordinates details: Corina
History
Create componentMar 14, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(Nc1ccc(cc1)\C(=N\NC(=N\O)\N)C)Nc2ccc(\C(=N\NC(=[N@H])NO)C)cc2
CACTVS 3.370CC(=NNC(N)=NO)c1ccc(NC(=O)Nc2ccc(cc2)C(C)=NNC(=N)NO)cc1
OpenEye OEToolkits 1.7.0CC(=NNC(=NO)N)c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=NNC(=N)NO)C

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SMILES CANONICAL

CACTVS 3.370CC(=N/N/C(N)=N/O)\c1ccc(NC(=O)Nc2ccc(cc2)C(/C)=N/NC(=N)NO)cc1
OpenEye OEToolkits 1.7.0[H]/N=C(\N/N=C(\C)/c1ccc(cc1)NC(=O)Nc2ccc(cc2)/C(=N/N/C(=N/O)/N)/C)/NO

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InChI

InChI 1.03InChI=1S/C19H24N10O3/c1-11(24-26-17(20)28-31)13-3-7-15(8-4-13)22-19(30)23-16-9-5-14(6-10-16)12(2)25-27-18(21)29-32/h3-10,31-32H,1-2H3,(H3,20,26,28)(H3,21,27,29)(H2,22,23,30)/b24-11+,25-12+

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InChIKey

InChI 1.03VVGIJVMXIRYKIO-DHSUVYDUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-N-hydroxy-2-(1-{4-[({4-[(1E)-N-(N'-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}carbamoyl)amino]phenyl}ethylidene)hydrazinecarboximidamide
OpenEye OEToolkits 1.7.01-[4-[(E)-N-[[(E)-N'-hydroxycarbamimidoyl]amino]-C-methyl-carbonimidoyl]phenyl]-3-[4-[(E)-N-[(N-hydroxycarbamimidoyl)amino]-C-methyl-carbonimidoyl]phenyl]urea

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PDB entries

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PDB-2ycf:
Crystal Structure of Checkpoint Kinase 2 in complex with Inhibitor PV1531

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