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- ChemComp-YIQ: (E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6-YL)-1H-IN... -

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Basic information

EntryDatabase: PDB chemical components / ID: YIQ
NameName: (E)-5-(1-(2-carbamimidoylhydrazono)ethyl)-N-(1H-indol-6-yl)-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C20H19N7O / Number of atoms: 47 / Formula weight: 373.411 / Formal charge: 0
Others

2yiq

Type: non-polymer / PDB classification: HETAIN / Three letter code: YIQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YIQ
History
Create componentMay 16, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01O=C(c2cc1cc(\C(=N\NC(=[N@H])N)C)ccc1n2)Nc3ccc4c(c3)ncc4
CACTVS 3.370CC(=NNC(N)=N)c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH]c4c3
OpenEye OEToolkits 1.7.2CC(=NNC(=N)N)c1ccc2c(c1)cc([nH]2)C(=O)Nc3ccc4cc[nH]c4c3

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SMILES CANONICAL

CACTVS 3.370CC(=N\NC(N)=N)/c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH]c4c3
OpenEye OEToolkits 1.7.2C/C(=N\NC(=N)N)/c1ccc2c(c1)cc([nH]2)C(=O)Nc3ccc4cc[nH]c4c3

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InChI

InChI 1.03InChI=1S/C20H19N7O/c1-11(26-27-20(21)22)13-3-5-16-14(8-13)9-18(25-16)19(28)24-15-4-2-12-6-7-23-17(12)10-15/h2-10,23,25H,1H3,(H,24,28)(H4,21,22,27)/b26-11+

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InChIKey

InChI 1.03STGJVWUQAFPAMH-KBKYJPHKSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(1E)-N-carbamimidoylethanehydrazonoyl]-N-1H-indol-6-yl-1H-indole-2-carboxamide
OpenEye OEToolkits 1.7.25-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]-N-(1H-indol-6-yl)-1H-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2yiq:
Structural analysis of checkpoint kinase 2 in complex with inhibitor PV1322

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