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- ChemComp-3H8: 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3H8
NameName: 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide

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Chemical information

Composition
Formula: C23H19ClN6O2 / Number of atoms: 51 / Formula weight: 446.889 / Formal charge: 0
Others

4w4v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3H8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W4V
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 12.01Clc1ccccc1NC(=O)Nc2cn(nc2)c4cccc(C(=O)Nc3ccnc(c3)C)c4
CACTVS 3.385Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4Cl)cn3)ccn1
OpenEye OEToolkits 1.9.2Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4Cl

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SMILES CANONICAL

CACTVS 3.385Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4Cl)cn3)ccn1
OpenEye OEToolkits 1.9.2Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4Cl

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InChI

InChI 1.03InChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)

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InChIKey

InChI 1.03XMZFQCOWVFCHQO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
OpenEye OEToolkits 1.9.23-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyridin-4-yl)benzamide

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PDB entries

Showing all 1 items

PDB-4w4v:
JNK2/3 in complex with 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide

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