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- ChemComp-CIQ: 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: CIQ
NameName: 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

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Chemical information

Composition
Formula: C30H47N5O2 / Number of atoms: 84 / Formula weight: 509.726 / Formal charge: 0
Others

3nni
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CIQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NNI
History
Create componentJun 25, 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(c5cc2c(nc(nc2NC1CCN(C(C)C)CC1)C3CCCCC3)cc5OCCCN4CCCC4)C
CACTVS 3.370COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5
OpenEye OEToolkits 1.7.0CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5
OpenEye OEToolkits 1.7.0CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC

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InChI

InChI 1.03InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)

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InChIKey

InChI 1.03QOECJCJVIMVJGX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine
OpenEye OEToolkits 1.7.02-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

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PDB entries

Showing all 2 items

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Crystal structure of histone lysine methyltransferase g9a with an inhibitor

PDB-8bi6:
Crystal structure of human Choline Kinase A in complex with UNC0638

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