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- ChemComp-1GK: N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1GK
NameName: N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C18H16N2O3 / Number of atoms: 39 / Formula weight: 308.331 / Formal charge: 0
Others

3mpt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1GK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MPT
History
Create componentApr 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=C(NCc1occc1)c3cc(C(=O)c2ccccc2C)cn3
CACTVS 3.370Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc3
OpenEye OEToolkits 1.7.0Cc1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3

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SMILES CANONICAL

CACTVS 3.370Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc3
OpenEye OEToolkits 1.7.0Cc1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3

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InChI

InChI 1.03InChI=1S/C18H16N2O3/c1-12-5-2-3-7-15(12)17(21)13-9-16(19-10-13)18(22)20-11-14-6-4-8-23-14/h2-10,19H,11H2,1H3,(H,20,22)

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InChIKey

InChI 1.03UTEGJWUIPAWNBB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(furan-2-ylmethyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.0N-(furan-2-ylmethyl)-4-(2-methylphenyl)carbonyl-1H-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3mpt:
Crystal structure of P38 kinase in complex with a pyrrole-2-carboxamide inhibitor

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