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- ChemComp-8X5: 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8X5
NameName: 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

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Chemical information

Composition
Formula: C23H25N5O2 / Number of atoms: 55 / Formula weight: 403.477 / Formal charge: 0
Others

5nhf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8X5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NHF
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 3.385O=C1N(CCc2[nH]c(cc12)c3ccnc(NC4CCOCC4)n3)Cc5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN2CCc3c(cc([nH]3)c4ccnc(n4)NC5CCOCC5)C2=O

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SMILES CANONICAL

CACTVS 3.385O=C1N(CCc2[nH]c(cc12)c3ccnc(NC4CCOCC4)n3)Cc5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN2CCc3c(cc([nH]3)c4ccnc(n4)NC5CCOCC5)C2=O

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InChI

InChI 1.03InChI=1S/C23H25N5O2/c29-22-18-14-21(20-6-10-24-23(27-20)25-17-8-12-30-13-9-17)26-19(18)7-11-28(22)15-16-4-2-1-3-5-16/h1-6,10,14,17,26H,7-9,11-13,15H2,(H,24,25,27)

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InChIKey

InChI 1.03KERNFUCXORNNFU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

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PDB entries

Showing all 1 items

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

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