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- ChemComp-Q4A: N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4A
NameName: N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine

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Chemical information

Composition
Formula: C28H38N6O2 / Number of atoms: 74 / Formula weight: 490.64 / Formal charge: 0
Others

3fpd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q4A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FPD
History
Create componentJan 6, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O(c5cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)N4CCCN(C)CC4)cc5OC)C
CACTVS 3.341COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5
OpenEye OEToolkits 1.5.0CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC

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SMILES CANONICAL

CACTVS 3.341COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5
OpenEye OEToolkits 1.5.0C[N@@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC

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InChI

InChI 1.03InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)

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InChIKey

InChI 1.03OSXFATOLZGZLSK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
OpenEye OEToolkits 1.5.06,7-dimethoxy-2-[(4R)-4-methyl-1,4-diazepan-1-yl]-N-[1-(phenylmethyl)piperidin-4-yl]quinazolin-4-amine

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PDB entries

Showing all 1 items

PDB-3fpd:
G9a-like protein lysine methyltransferase inhibition by BIX-01294

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