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- ChemComp-EK2: {4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morph... -

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Basic information

EntryDatabase: PDB chemical components / ID: EK2
NameName: {4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone

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Chemical information

Composition
Formula: C18H16Cl2N4O2 / Number of atoms: 42 / Formula weight: 391.251 / Formal charge: 0
Others

4fuy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FUY
History
Create componentJul 6, 2012
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(c3cc(c2c(c1cc(Cl)cc(Cl)c1)cnn2)cn3)N4CCOCC4
CACTVS 3.370Clc1cc(Cl)cc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)N4CCOCC4
OpenEye OEToolkits 1.7.6c1c(cc(cc1Cl)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.370Clc1cc(Cl)cc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)N4CCOCC4
OpenEye OEToolkits 1.7.6c1c(cc(cc1Cl)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C18H16Cl2N4O2/c19-13-5-11(6-14(20)8-13)15-10-22-23-17(15)12-7-16(21-9-12)18(25)24-1-3-26-4-2-24/h5-10,21H,1-4H2,(H,22,23)

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InChIKey

InChI 1.03BLRDCIBLWJFEDC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone
OpenEye OEToolkits 1.7.6[4-[4-[3,5-bis(chloranyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-morpholin-4-yl-methanone

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PDB entries

Showing all 1 items

PDB-4fuy:
Crystal Structure of the ERK2 complexed with EK2

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