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- ChemComp-7KZ: N4-(1-methylpiperidin-4-yl)-N2-hexyl-6,7-dimethoxyquinazoline-2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KZ
NameName: N4-(1-methylpiperidin-4-yl)-N2-hexyl-6,7-dimethoxyquinazoline-2,4-diamine
Synonyms: N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

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Chemical information

Composition
Formula: C22H35N5O2 / Number of atoms: 64 / Formula weight: 401.546 / Formal charge: 0
Others

5ttg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7KZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TTG
History
Create componentNov 7, 2016
Modify nameDec 8, 2016
Initial releaseDec 21, 2016
Modify synonymsMar 13, 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 12.01C(CCCC)CNc3nc(NC1CCN(C)CC1)c2cc(c(OC)cc2n3)OC
CACTVS 3.385CCCCCCNc1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
OpenEye OEToolkits 2.0.6CCCCCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC

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SMILES CANONICAL

CACTVS 3.385CCCCCCNc1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
OpenEye OEToolkits 2.0.6CCCCCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC

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InChI

InChI 1.03InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)

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InChIKey

InChI 1.03ZYNUWSFRZCRKSN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
OpenEye OEToolkits 2.0.6~{N}2-hexyl-6,7-dimethoxy-~{N}4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

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PDB entries

Showing all 2 items

PDB-5ttf:
Crystal structure of catalytic domain of G9a with MS012

PDB-5ttg:
Crystal structure of catalytic domain of GLP with MS012

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