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- ChemComp-8XB: (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8XB
NameName: (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-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: C20H25N7O2 / Number of atoms: 54 / Formula weight: 395.458 / Formal charge: 0
Others

5nhl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NHL
History
Create componentMar 21, 2017
Initial releaseApr 19, 2017
External linksUniChem / ChemSpider / BindingDB / 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 3.385COCCN1[CH](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C
OpenEye OEToolkits 2.0.6Cc1cnc(nc1c2cc3c([nH]2)CC(N(C3=O)CCOC)C)Nc4ccnn4C

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SMILES CANONICAL

CACTVS 3.385COCCN1[C@H](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C
OpenEye OEToolkits 2.0.6Cc1cnc(nc1c2cc3c([nH]2)C[C@H](N(C3=O)CCOC)C)Nc4ccnn4C

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InChI

InChI 1.03InChI=1S/C20H25N7O2/c1-12-11-21-20(24-17-5-6-22-26(17)3)25-18(12)16-10-14-15(23-16)9-13(2)27(19(14)28)7-8-29-4/h5-6,10-11,13,23H,7-9H2,1-4H3,(H,21,24,25)/t13-/m1/s1

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InChIKey

InChI 1.03PNXHDOWDWLRBSB-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-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-5nhl:
Human Erk2 with an Erk1/2 inhibitor

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