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- ChemComp-ITI: N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: ITI
NameName: N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide

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Chemical information

Composition
Formula: C33H29N7O2S / Number of atoms: 72 / Formula weight: 587.694 / Formal charge: 0
Others

3lzb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LZB
History
Create componentMar 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01O=C(Nc6cccc(c1nc5sccn5c1c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)c6)Cc7ccccc7
CACTVS 3.370O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccc(cc6)N7CCOCC7)n5
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(=O)Nc2cccc(c2)c3c(n4ccsc4n3)c5ccnc(n5)Nc6ccc(cc6)N7CCOCC7

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SMILES CANONICAL

CACTVS 3.370O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccc(cc6)N7CCOCC7)n5
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(=O)Nc2cccc(c2)c3c(n4ccsc4n3)c5ccnc(n5)Nc6ccc(cc6)N7CCOCC7

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InChI

InChI 1.03InChI=1S/C33H29N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,17,20,22H,15-16,18-19,21H2,(H,35,41)(H,34,36,37)

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InChIKey

InChI 1.03BFTPDUXUTFGDLP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[5-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}-2-phenylacetamide
OpenEye OEToolkits 1.7.0N-[3-[5-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenyl-ethanamide

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PDB entries

Showing all 1 items

PDB-3lzb:
EGFR kinase domain complexed with an imidazo[2,1-b]thiazole inhibitor

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