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- ChemComp-3HJ: N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3HJ
NameName: N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide

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Chemical information

Composition
Formula: C23H20N6O2 / Number of atoms: 51 / Formula weight: 412.444 / Formal charge: 0
Others

4w4w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3HJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W4W
History
Create componentAug 19, 2014
Modify descriptorSep 5, 2014
Initial releaseFeb 11, 2015
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(Nc1ccnc(c1)C)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4
CACTVS 3.385Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)ccn1
OpenEye OEToolkits 1.9.2Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)ccn1
OpenEye OEToolkits 1.9.2Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C23H20N6O2/c1-16-12-19(10-11-24-16)26-22(30)17-6-5-9-21(13-17)29-15-20(14-25-29)28-23(31)27-18-7-3-2-4-8-18/h2-15H,1H3,(H,24,26,30)(H2,27,28,31)

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InChIKey

InChI 1.03UVLFZOYBIPADQR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide
OpenEye OEToolkits 1.9.2N-(2-methylpyridin-4-yl)-3-[4-(phenylcarbamoylamino)pyrazol-1-yl]benzamide

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PDB entries

Showing all 1 items

PDB-4w4w:
JNK2/3 in complex with N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide

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