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- ChemComp-0YO: 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0YO
NameName: 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

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Chemical information

Composition
Formula: C21H17N5O2 / Number of atoms: 45 / Formula weight: 371.392 / Formal charge: 0
Others

4hgl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0YO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HGL
History
Create componentOct 11, 2012
Initial releaseNov 16, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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=C2c1cc(nc1CCN2)c3nc(ncc3OC)c4cc5ccccc5nc4
CACTVS 3.370COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
OpenEye OEToolkits 1.7.6COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4

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SMILES CANONICAL

CACTVS 3.370COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
OpenEye OEToolkits 1.7.6COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4

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InChI

InChI 1.03InChI=1S/C21H17N5O2/c1-28-18-11-24-20(13-8-12-4-2-3-5-15(12)23-10-13)26-19(18)17-9-14-16(25-17)6-7-22-21(14)27/h2-5,8-11,25H,6-7H2,1H3,(H,22,27)

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InChIKey

InChI 1.03CIUATZJWGJGLPW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
OpenEye OEToolkits 1.7.62-(5-methoxy-2-quinolin-3-yl-pyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

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PDB entries

Showing all 1 items

PDB-4hgl:
Crystal structure of ck1g3 with compound 1

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