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- ChemComp-O3E: ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: O3E
NameName: ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide

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Chemical information

Composition
Formula: C31H28N4O5 / Number of atoms: 68 / Formula weight: 536.578 / Formal charge: 0
Others

6xvk

Type: non-polymer / PDB classification: HETAIN / Three letter code: O3E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XVK
History
Create componentJan 22, 2020
Initial releaseMay 27, 2020
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 3.385COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1
OpenEye OEToolkits 2.0.7CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4ccc(c5)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1
OpenEye OEToolkits 2.0.7CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4ccc(c5)OC)OC

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InChI

InChI 1.03InChI=1S/C31H28N4O5/c1-6-7-30-35-24-11-8-19(14-23(24)31(2,3)40-30)34-29(36)17-26-28(38-5)16-21(18-33-26)39-27-12-13-32-25-15-20(37-4)9-10-22(25)27/h8-16,18H,17H2,1-5H3,(H,34,36)

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InChIKey

InChI 1.03RBASQIFWXZMGHR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6xvk:
Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor bearing an acrylamide

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