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- ChemComp-8XH: 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8XH
NameName: 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

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Chemical information

Composition
Formula: C19H25N5O3 / Number of atoms: 52 / Formula weight: 371.434 / Formal charge: 0
Others

5nhh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NHH
History
Create componentMar 21, 2017
Initial releaseApr 19, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(NC4CCOCC4)n3
OpenEye OEToolkits 2.0.6COCCN1CCc2c(cc([nH]2)c3ccnc(n3)NC4CCOCC4)C1=O

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SMILES CANONICAL

CACTVS 3.385COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(NC4CCOCC4)n3
OpenEye OEToolkits 2.0.6COCCN1CCc2c(cc([nH]2)c3ccnc(n3)NC4CCOCC4)C1=O

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InChI

InChI 1.03InChI=1S/C19H25N5O3/c1-26-11-8-24-7-3-15-14(18(24)25)12-17(22-15)16-2-6-20-19(23-16)21-13-4-9-27-10-5-13/h2,6,12-13,22H,3-5,7-11H2,1H3,(H,20,21,23)

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InChIKey

InChI 1.03LYRLKFUHEVBCHD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

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PDB entries

Showing all 1 items

PDB-5nhh:
Human Erk2 with an Erk1/2 inhibitor

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