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- ChemComp-NXP: N-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H-INDOLE-3-C... -

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Basic information

EntryDatabase: PDB chemical components / ID: NXP
NameName: N-{4-[(1E)-N-carbamimidoylethanehydrazonoyl]phenyl}-1H-indole-3-carboxamide

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Chemical information

Composition
Formula: C18H18N6O / Number of atoms: 43 / Formula weight: 334.375 / Formal charge: 0
Others

2ycs

Type: non-polymer / PDB classification: HETAIN / Three letter code: NXP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YCS
History
Create componentMar 16, 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(c2c1ccccc1nc2)Nc3ccc(\C(=N\NC(=[N@H])N)C)cc3
CACTVS 3.370CC(=NNC(N)=N)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1
OpenEye OEToolkits 1.7.0CC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2c[nH]c3c2cccc3

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SMILES CANONICAL

CACTVS 3.370CC(=N\NC(N)=N)/c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1
OpenEye OEToolkits 1.7.0C/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)c2c[nH]c3c2cccc3

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InChI

InChI 1.03InChI=1S/C18H18N6O/c1-11(23-24-18(19)20)12-6-8-13(9-7-12)22-17(25)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,1H3,(H,22,25)(H4,19,20,24)/b23-11+

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InChIKey

InChI 1.03BTFCNWPQBVODIL-FOKLQQMPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(1E)-N-carbamimidoylethanehydrazonoyl]phenyl}-1H-indole-3-carboxamide
OpenEye OEToolkits 1.7.0N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phenyl]-1H-indole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-2ycs:
Crystal structure of checkpoint kinase 2 in complex with PV788

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