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- ChemComp-8XE: 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-... -

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Basic information

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

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Chemical information

Composition
Formula: C18H21N7O2 / Number of atoms: 48 / Formula weight: 367.405 / Formal charge: 0
Others

5nhj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NHJ
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(Nc4ccnn4C)n3
OpenEye OEToolkits 2.0.6Cn1c(ccn1)Nc2nccc(n2)c3cc4c([nH]3)CCN(C4=O)CCOC

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SMILES CANONICAL

CACTVS 3.385COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3
OpenEye OEToolkits 2.0.6Cn1c(ccn1)Nc2nccc(n2)c3cc4c([nH]3)CCN(C4=O)CCOC

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InChI

InChI 1.03InChI=1S/C18H21N7O2/c1-24-16(4-7-20-24)23-18-19-6-3-14(22-18)15-11-12-13(21-15)5-8-25(17(12)26)9-10-27-2/h3-4,6-7,11,21H,5,8-10H2,1-2H3,(H,19,22,23)

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InChIKey

InChI 1.03HKLUILZKCLFHGM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]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-5nhj:
Human Erk2 with an Erk1/2 inhibitor

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