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- ChemComp-00J: N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-YL]OXY}-1-B... -

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Basic information

EntryDatabase: PDB chemical components / ID: 00J
NameName: N,2-dimethyl-6-{[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy}-1-benzofuran-3-carboxamide
Synonyms: PF-00337210

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Chemical information

Composition
Formula: C26H27N3O5 / Number of atoms: 61 / Formula weight: 461.51 / Formal charge: 0
Others

2xir

Type: non-polymer / PDB classification: HETAIN / Three letter code: 00J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XIR
History
Create componentJun 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / 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 10.04O=C(NC)c4c5ccc(Oc3ccnc2cc(OCCN1CCOCC1)ccc23)cc5oc4C
CACTVS 3.352CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc12
OpenEye OEToolkits 1.6.1Cc1c(c2ccc(cc2o1)Oc3ccnc4c3ccc(c4)OCCN5CCOCC5)C(=O)NC

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SMILES CANONICAL

CACTVS 3.352CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc12
OpenEye OEToolkits 1.6.1Cc1c(c2ccc(cc2o1)Oc3ccnc4c3ccc(c4)OCCN5CCOCC5)C(=O)NC

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InChI

InChI 1.03InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30)

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InChIKey

InChI 1.03LGXVKMDGSIWEHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,2-dimethyl-6-{[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy}-1-benzofuran-3-carboxamide
OpenEye OEToolkits 1.6.1N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide

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PDB entries

Showing all 1 items

PDB-2xir:
Crystal structure of the VEGFR2 kinase domain in complex with PF- 00337210 (N,2-dimethyl-6-(7-(2-morpholinoethoxy)quinolin-4-yloxy) benzofuran-3-carboxamide)

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