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- ChemComp-F88: ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: F88
NameName: ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide

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Chemical information

Composition
Formula: C23H23N5O4 / Number of atoms: 55 / Formula weight: 433.46 / Formal charge: 0
Others

6gqk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F88 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GQK
History
Create componentJun 7, 2018
Initial releaseSep 19, 2018
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CCn1cc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1
OpenEye OEToolkits 2.0.6CCn1cc(cn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)OC)OC

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SMILES CANONICAL

CACTVS 3.385CCn1cc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1
OpenEye OEToolkits 2.0.6CCn1cc(cn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)OC)OC

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InChI

InChI 1.03InChI=1S/C23H23N5O4/c1-4-28-13-15(12-26-28)9-22(29)27-16-5-7-17(8-6-16)32-23-18-10-20(30-2)21(31-3)11-19(18)24-14-25-23/h5-8,10-14H,4,9H2,1-3H3,(H,27,29)

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InChIKey

InChI 1.03LQRLWWAVCUCERB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide

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PDB entries

Showing all 2 items

PDB-6gqk:
Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 23)

PDB-6gqp:
Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 23)

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