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- ChemComp-7BY: N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7BY
NameName: N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide

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Chemical information

Composition
Formula: C20H29N5O3 / Number of atoms: 57 / Formula weight: 387.476 / Formal charge: 0
Others

5th7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7BY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TH7
History
Create componentSep 30, 2016
Initial releaseNov 9, 2016
External linksUniChem / ChemSpider / 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 12.01c21nc(nc(c1cc(c(c2)OC)OC)NCCCNC(=O)CC)N3CCCC3
CACTVS 3.385CCC(=O)NCCCNc1nc(nc2cc(OC)c(OC)cc12)N3CCCC3
OpenEye OEToolkits 2.0.6CCC(=O)NCCCNc1c2cc(c(cc2nc(n1)N3CCCC3)OC)OC

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SMILES CANONICAL

CACTVS 3.385CCC(=O)NCCCNc1nc(nc2cc(OC)c(OC)cc12)N3CCCC3
OpenEye OEToolkits 2.0.6CCC(=O)NCCCNc1c2cc(c(cc2nc(n1)N3CCCC3)OC)OC

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InChI

InChI 1.03InChI=1S/C20H29N5O3/c1-4-18(26)21-8-7-9-22-19-14-12-16(27-2)17(28-3)13-15(14)23-20(24-19)25-10-5-6-11-25/h12-13H,4-11H2,1-3H3,(H,21,26)(H,22,23,24)

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InChIKey

InChI 1.03GDDIMJLTIBWEHU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide
OpenEye OEToolkits 2.0.6~{N}-[3-[(6,7-dimethoxy-2-pyrrolidin-1-yl-quinazolin-4-yl)amino]propyl]propanamide

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PDB entries

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PDB-5th7:
Complex of SETD8 with MS453

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