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- ChemComp-E28: 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: E28
NameName: 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C25H22F3N5O2 / Number of atoms: 57 / Formula weight: 481.47 / Formal charge: 0
Others

4g6o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E28 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G6O
History
Create componentAug 10, 2012
Initial releaseSep 14, 2012
External linksUniChem / ChemSpider / 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 12.01FC(F)(F)c1c(ccc(c1)c2cnnc2c3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5)CN
CACTVS 3.370NCc1ccc(cc1C(F)(F)F)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4
OpenEye OEToolkits 1.7.6c1cc2c(cc1CNC(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5ccc(c(c5)C(F)(F)F)CN)CCO2

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SMILES CANONICAL

CACTVS 3.370NCc1ccc(cc1C(F)(F)F)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4
OpenEye OEToolkits 1.7.6c1cc2c(cc1CNC(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5ccc(c(c5)C(F)(F)F)CN)CCO2

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InChI

InChI 1.03InChI=1S/C25H22F3N5O2/c26-25(27,28)20-8-15(2-3-17(20)10-29)19-13-32-33-23(19)18-9-21(30-12-18)24(34)31-11-14-1-4-22-16(7-14)5-6-35-22/h1-4,7-9,12-13,30H,5-6,10-11,29H2,(H,31,34)(H,32,33)

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InChIKey

InChI 1.03DLMAYQISDQVCSC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.64-[4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4g6o:
Crystal Structure of the ERK2

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