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- ChemComp-YQJ: N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazoli... -

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Basic information

EntryDatabase: PDB chemical components / ID: YQJ
NameName: N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine

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Chemical information

Composition
Formula: C21H34N6O2 / Number of atoms: 63 / Formula weight: 402.534 / Formal charge: 0
Others

7m40

Type: non-polymer / PDB classification: HETAIN / Three letter code: YQJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M40
History
Create componentMar 22, 2021
Initial releaseMay 12, 2021
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 12.01CN(C)CCCNc1nc2cc(OC)c(OC)cc2c(n1)N1CCC(C1)N(C)C
CACTVS 3.385COc1cc2nc(NCCCN(C)C)nc(N3CCC(C3)N(C)C)c2cc1OC
OpenEye OEToolkits 2.0.7CN(C)CCCNc1nc2cc(c(cc2c(n1)N3CCC(C3)N(C)C)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2nc(NCCCN(C)C)nc(N3CCC(C3)N(C)C)c2cc1OC
OpenEye OEToolkits 2.0.7CN(C)CCCNc1nc2cc(c(cc2c(n1)N3CCC(C3)N(C)C)OC)OC

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InChI

InChI 1.03InChI=1S/C21H34N6O2/c1-25(2)10-7-9-22-21-23-17-13-19(29-6)18(28-5)12-16(17)20(24-21)27-11-8-15(14-27)26(3)4/h12-13,15H,7-11,14H2,1-6H3,(H,22,23,24)

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InChIKey

InChI 1.03YLRHAJMWBVABHS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
OpenEye OEToolkits 2.0.7~{N}-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxy-quinazolin-2-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

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PDB entries

Showing all 1 items

PDB-7m40:
Discovery of small molecule antagonists of human Retinoblastoma Binding Protein 4 (RBBP4)

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