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- ChemComp-90P: N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 90P
NameName: N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine

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Chemical information

Composition
Formula: C24H37N5O2 / Number of atoms: 68 / Formula weight: 427.583 / Formal charge: 0
Others

5v9j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 90P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V9J
History
Create componentMar 24, 2017
Modify model coordinates codeApr 6, 2017
Initial releaseMar 21, 2018
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 12.01c3(nc(NC1CCN(CC)CC1)c2cc(OC)c(cc2n3)OC)N(C)C4CCCCC4
CACTVS 3.385CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4
OpenEye OEToolkits 2.0.6CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC

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SMILES CANONICAL

CACTVS 3.385CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4
OpenEye OEToolkits 2.0.6CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC

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InChI

InChI 1.03InChI=1S/C24H37N5O2/c1-5-29-13-11-17(12-14-29)25-23-19-15-21(30-3)22(31-4)16-20(19)26-24(27-23)28(2)18-9-7-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)

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InChIKey

InChI 1.03ROYAWJTXZUOQDE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine
OpenEye OEToolkits 2.0.6~{N}2-cyclohexyl-~{N}4-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-~{N}2-methyl-quinazoline-2,4-diamine

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PDB entries

Showing all 2 items

PDB-5v9i:
Crystal structure of catalytic domain of G9a with MS0105

PDB-5v9j:
Crystal structure of catalytic domain of GLP with MS0105

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