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- ChemComp-9TC: (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9TC
NameName: (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone

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Chemical information

Composition
Formula: C18H22N6O2 / Number of atoms: 48 / Formula weight: 354.406 / Formal charge: 0
Others

7slv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9TC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SLV
History
Create componentOct 26, 2021
Initial releaseJan 12, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
CACTVS 3.385O=C(N1CCC2(CCOCC2)C1)c3cnc(NCc4cnccn4)nc3
OpenEye OEToolkits 2.0.7c1cnc(cn1)CNc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4

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SMILES CANONICAL

CACTVS 3.385O=C(N1CCC2(CCOCC2)C1)c3cnc(NCc4cnccn4)nc3
OpenEye OEToolkits 2.0.7c1cnc(cn1)CNc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4

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InChI

InChI 1.03InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)

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InChIKey

InChI 1.03VGRLXWFIXGZRMS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone
OpenEye OEToolkits 2.0.78-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone

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PDB entries

Showing all 1 items

PDB-7slv:
Vanin-1 complexed with Compound 3

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