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- ChemComp-8QB: 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QB
NameName: 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one

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Chemical information

Composition
Formula: C16H19N5O2 / Number of atoms: 42 / Formula weight: 313.354 / Formal charge: 0
Others

5nhv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8QB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NHV
History
Create componentFeb 24, 2017
Other modificationMar 22, 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=C1NCCn2cc(cc12)c3ccnc(NC4CCOCC4)n3
OpenEye OEToolkits 2.0.6c1cnc(nc1c2cc3n(c2)CCNC3=O)NC4CCOCC4

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SMILES CANONICAL

CACTVS 3.385O=C1NCCn2cc(cc12)c3ccnc(NC4CCOCC4)n3
OpenEye OEToolkits 2.0.6c1cnc(nc1c2cc3n(c2)CCNC3=O)NC4CCOCC4

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InChI

InChI 1.03InChI=1S/C16H19N5O2/c22-15-14-9-11(10-21(14)6-5-17-15)13-1-4-18-16(20-13)19-12-2-7-23-8-3-12/h1,4,9-10,12H,2-3,5-8H2,(H,17,22)(H,18,19,20)

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InChIKey

InChI 1.03XDGNKNAACCOKKA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.67-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one

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PDB entries

Showing all 1 items

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

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