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- ChemComp-NHU: 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: NHU
NameName: 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide

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Chemical information

Composition
Formula: C18H16N6O2 / Number of atoms: 42 / Formula weight: 348.359 / Formal charge: 0
Others

4ded

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NHU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DED
History
Create componentJan 25, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(N)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3
CACTVS 3.370NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N

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SMILES CANONICAL

CACTVS 3.370NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N

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InChI

InChI 1.03InChI=1S/C18H16N6O2/c19-16(25)11-5-7-12(8-6-11)22-18-21-10-9-15(24-18)23-14-4-2-1-3-13(14)17(20)26/h1-10H,(H2,19,25)(H2,20,26)(H2,21,22,23,24)

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InChIKey

InChI 1.03DYZNHQCKJOEZRJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide
OpenEye OEToolkits 1.7.62-[[2-[(4-aminocarbonylphenyl)amino]pyrimidin-4-yl]amino]benzamide

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PDB entries

Showing all 1 items

PDB-4ded:
Aurora A in complex with YL1-038-21

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