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- ChemComp-YIR: (E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YIR
NameName: (E)-N-(5-(2-carbamimidoylhydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl)-7-nitro-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C20H19N7O3 / Number of atoms: 49 / Formula weight: 405.41 / Formal charge: 0
Others

2yir

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YIR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YIR
History
Create componentMay 16, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc4ccc3\C(=N\NC(=[N@H])N)CCCc3c4
CACTVS 3.370NC(=N)NN=C1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc12
OpenEye OEToolkits 1.7.2c1cc2cc([nH]c2c(c1)[N+](=O)[O-])C(=O)Nc3ccc4c(c3)CCCC4=NNC(=N)N

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SMILES CANONICAL

CACTVS 3.370NC(=N)N/N=C/1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc/12
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/N/N=C/1\CCCc2c1ccc(c2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C20H19N7O3/c21-20(22)26-25-15-5-1-3-11-9-13(7-8-14(11)15)23-19(28)16-10-12-4-2-6-17(27(29)30)18(12)24-16/h2,4,6-10,24H,1,3,5H2,(H,23,28)(H4,21,22,26)/b25-15+

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InChIKey

InChI 1.03CFOWEKJDEFRRLQ-MFKUBSTISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(5E)-5-(carbamimidoylhydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-nitro-1H-indole-2-carboxamide
OpenEye OEToolkits 1.7.2N-[(5E)-5-(carbamimidoylhydrazinylidene)-7,8-dihydro-6H-naphthalen-2-yl]-7-nitro-1H-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2yir:
Structural analysis of checkpoint kinase 2 in complex with inhibitor PV1352

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