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- ChemComp-JK1: 3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethox... -

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Basic information

EntryDatabase: PDB chemical components / ID: JK1
NameName: 3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
Synonyms: 3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide

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Chemical information

Composition
Formula: C26H25N5O5 / Number of atoms: 61 / Formula weight: 487.507 / Formal charge: 0
Others

3fi2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FI2
History
Create componentDec 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(Nc1cc(OC)c(OC)c(OC)c1)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4
CACTVS 3.341COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.341COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C26H25N5O5/c1-34-22-13-19(14-23(35-2)24(22)36-3)28-25(32)17-8-7-11-21(12-17)31-16-20(15-27-31)30-26(33)29-18-9-5-4-6-10-18/h4-16H,1-3H3,(H,28,32)(H2,29,30,33)

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InChIKey

InChI 1.03RQEFLPVRZJPIAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
OpenEye OEToolkits 1.5.03-[4-(phenylcarbamoylamino)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

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PDB entries

Showing all 1 items

PDB-3fi2:
Crystal structure of JNK3 with amino-pyrazole inhibitor, SR-3451

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