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- ChemComp-7X1: N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpr... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 7X1
NameName: N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

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Chemical information

Composition
Formula: C24H27ClN4O4 / Number of atoms: 60 / Formula weight: 470.949 / Formal charge: 0
Others

2vwu

Type: non-polymer / Three letter code: 7X1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VWU
History
Create componentJun 27, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Clc1ccc5OCOc5c1Nc4ncnc3c4cc(OC)c(OCCCN2CCCCC2)c3
CACTVS 3.341COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)Cl

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SMILES CANONICAL

CACTVS 3.341COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)Cl

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InChI

InChI 1.03InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)

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InChIKey

InChI 1.03QHIMVPIOWKYPSO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
OpenEye OEToolkits 1.5.0N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

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PDB entries

Showing all 1 items

PDB-2vwu:
ephB4 kinase domain inhibitor complex

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