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- ChemComp-E72: 7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2... -

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Basic information

EntryDatabase: PDB chemical components / ID: E72
NameName: 7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine

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Chemical information

Composition
Formula: C29H52N8O2 / Number of atoms: 91 / Formula weight: 544.776 / Formal charge: 0
Others

3mo5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E72 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MO5
History
Create componentApr 23, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O(c3cc1c(nc(nc1NC2CCN(CCCCCN)CC2)NCCCN(C)C)cc3OCCCCCN)C
CACTVS 3.370COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
OpenEye OEToolkits 1.7.0CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CCCCCN)OC)OCCCCCN

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SMILES CANONICAL

CACTVS 3.370COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
OpenEye OEToolkits 1.7.0CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CCCCCN)OC)OCCCCCN

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InChI

InChI 1.03InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)

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InChIKey

InChI 1.03DCGOBPRQIYFVOD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
OpenEye OEToolkits 1.7.07-(5-azanylpentoxy)-N4-[1-(5-azanylpentyl)piperidin-4-yl]-N2-[3-(dimethylamino)propyl]-6-methoxy-quinazoline-2,4-diamine

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PDB entries

Showing all 1 items

PDB-3mo5:
Human G9a-like (GLP, also known as EHMT1) in complex with inhibitor E72

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