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- ChemComp-75P: 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 75P
NameName: 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine

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Chemical information

Composition
Formula: C24H38N6O2 / Number of atoms: 70 / Formula weight: 442.598 / Formal charge: 0
Others

5t5g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 75P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T5G
History
Create componentSep 1, 2016
Initial releaseSep 28, 2016
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c12cc(OCCN)c(OC)cc1c(nc(n2)N3CCCC3)NCCCCCN4CCCC4
CACTVS 3.385COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N4CCCC4
OpenEye OEToolkits 2.0.5COc1cc2c(cc1OCCN)nc(nc2NCCCCCN3CCCC3)N4CCCC4

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SMILES CANONICAL

CACTVS 3.385COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N4CCCC4
OpenEye OEToolkits 2.0.5COc1cc2c(cc1OCCN)nc(nc2NCCCCCN3CCCC3)N4CCCC4

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InChI

InChI 1.03InChI=1S/C24H38N6O2/c1-31-21-17-19-20(18-22(21)32-16-9-25)27-24(30-14-7-8-15-30)28-23(19)26-10-3-2-4-11-29-12-5-6-13-29/h17-18H,2-16,25H2,1H3,(H,26,27,28)

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InChIKey

InChI 1.03UEDAXBZCRLISHC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine
OpenEye OEToolkits 2.0.57-(2-azanylethoxy)-6-methoxy-2-pyrrolidin-1-yl-~{N}-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine

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PDB entries

Showing all 1 items

PDB-5t5g:
human SETD8 in complex with MS2177

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