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- ChemComp-19A: N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 19A
NameName: N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C16H16N4O / Number of atoms: 37 / Formula weight: 280.324 / Formal charge: 0
Others

2ojg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 19A / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2OJG
History
Create componentJan 15, 2007
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 10.04O=C(N(C)C)c3cc(c2nncc2c1ccccc1)cn3
CACTVS 3.341CN(C)C(=O)c1[nH]cc(c1)c2n[nH]cc2c3ccccc3
OpenEye OEToolkits 1.5.0CN(C)C(=O)c1cc(c[nH]1)c2c(c[nH]n2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341CN(C)C(=O)c1[nH]cc(c1)c2n[nH]cc2c3ccccc3
OpenEye OEToolkits 1.5.0CN(C)C(=O)c1cc(c[nH]1)c2c(c[nH]n2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)

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InChIKey

InChI 1.03OPBUUQBZKJSWTN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.5.0N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2ojg:
Crystal structure of ERK2 in complex with N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

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