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- ChemComp-EK9: N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpyrimidin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EK9
NameName: N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C24H22N4O2 / Number of atoms: 52 / Formula weight: 398.457 / Formal charge: 0
Others

4fv5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EK9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FV5
History
Create componentJul 6, 2012
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / SureChEMBL / 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(c3cc(c1nc(ncc1C)c2ccccc2)cn3)NC(c4ccccc4)CO
CACTVS 3.370Cc1cnc(nc1c2c[nH]c(c2)C(=O)N[CH](CO)c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3ccccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.370Cc1cnc(nc1c2c[nH]c(c2)C(=O)N[C@H](CO)c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C24H22N4O2/c1-16-13-26-23(18-10-6-3-7-11-18)28-22(16)19-12-20(25-14-19)24(30)27-21(15-29)17-8-4-2-5-9-17/h2-14,21,25,29H,15H2,1H3,(H,27,30)/t21-/m1/s1

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InChIKey

InChI 1.03FNNBPGRLZUMRCC-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.64-(5-methyl-2-phenyl-pyrimidin-4-yl)-N-[(1S)-2-oxidanyl-1-phenyl-ethyl]-1H-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4fv5:
Crystal Structure of the ERK2 complexed with EK9

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