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- ChemComp-KIY: 7-(cyclopropylmethoxy)-2-methyl-4-(pyrrolidin-1-yl)quinazoline -

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Basic information

EntryDatabase: PDB chemical components / ID: KIY
NameName: 7-(cyclopropylmethoxy)-2-methyl-4-(pyrrolidin-1-yl)quinazoline

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Chemical information

Composition
Formula: C17H21N3O / Number of atoms: 42 / Formula weight: 283.368 / Formal charge: 0
Others

5skt

Type: non-polymer / PDB classification: HETAIN / Three letter code: KIY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKT
History
Create componentFeb 3, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / 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 12.01Cc1nc2cc(OCC3CC3)ccc2c(n1)N1CCCC1
CACTVS 3.385Cc1nc2cc(OCC3CC3)ccc2c(n1)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1nc2cc(ccc2c(n1)N3CCCC3)OCC4CC4

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SMILES CANONICAL

CACTVS 3.385Cc1nc2cc(OCC3CC3)ccc2c(n1)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1nc2cc(ccc2c(n1)N3CCCC3)OCC4CC4

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InChI

InChI 1.03InChI=1S/C17H21N3O/c1-12-18-16-10-14(21-11-13-4-5-13)6-7-15(16)17(19-12)20-8-2-3-9-20/h6-7,10,13H,2-5,8-9,11H2,1H3

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InChIKey

InChI 1.03SDNSIQOGTASSGM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(cyclopropylmethoxy)-2-methyl-4-(pyrrolidin-1-yl)quinazoline
OpenEye OEToolkits 2.0.77-(cyclopropylmethoxy)-2-methyl-4-pyrrolidin-1-yl-quinazoline

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PDB entries

Showing all 1 items

PDB-5skt:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C4(COc2cc1nc(nc(c1cc2)N3CCCC3)C)CC4, micromolar IC50=3.1792013

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