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- ChemComp-QQS: 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: QQS
NameName: 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

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Chemical information

Composition
Formula: C31H49N5O2 / Number of atoms: 87 / Formula weight: 523.753 / Formal charge: 0
Others

8bi5

Type: non-polymer / PDB classification: HETAIN / Three letter code: QQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BI5
History
Create componentNov 11, 2022
Initial releaseNov 15, 2023
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1cc2c(cc1OCCCN3CCCC3)nc(nc2N(C)C4CCN(CC4)C(C)C)C5CCCCC5
OpenEye OEToolkits 3.1.0.0CC(C)N1CCC(CC1)N(C)c2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2c(cc1OCCCN3CCCC3)nc(nc2N(C)C4CCN(CC4)C(C)C)C5CCCCC5
OpenEye OEToolkits 3.1.0.0CC(C)N1CCC(CC1)N(C)c2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC

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InChI

InChI 1.06InChI=1S/C31H49N5O2/c1-23(2)36-18-13-25(14-19-36)34(3)31-26-21-28(37-4)29(38-20-10-17-35-15-8-9-16-35)22-27(26)32-30(33-31)24-11-6-5-7-12-24/h21-25H,5-20H2,1-4H3

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InChIKey

InChI 1.06ATORKVYCKKBNTF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bi5:
Crystal structure of human Choline Kinase A in complex with UNC0737

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