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- ChemComp-AWO: N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: AWO
NameName: N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea

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Chemical information

Composition
Formula: C25H25N9O2S / Number of atoms: 62 / Formula weight: 515.59 / Formal charge: 0
Others

6itt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AWO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ITT
History
Create componentDec 4, 2018
Initial releaseNov 27, 2019
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

ACDLabs 12.01C=5N(C=CN(c4cc(Nc3ncc(c1ccc(cc1)NC(Nc2cc(CC)on2)=O)s3)ncn4)C=5)CC
CACTVS 3.385CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2
OpenEye OEToolkits 2.0.6CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4cc(ncn4)N5C=CN(C=C5)CC

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SMILES CANONICAL

CACTVS 3.385CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2
OpenEye OEToolkits 2.0.6CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4cc(ncn4)N5C=CN(C=C5)CC

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InChI

InChI 1.03InChI=1S/C25H25N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-16H,3-4H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)

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InChIKey

InChI 1.03UPVPVNFMFOJQIG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
OpenEye OEToolkits 2.0.61-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpyrazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea

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PDB entries

Showing all 2 items

PDB-6itt:
Crystal structure of unactivated c-KIT in complex with compound

PDB-6itv:
Crystal structure of activated c-KIT in complex with compound

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