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- ChemComp-P30: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethox... -

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Basic information

EntryDatabase: PDB chemical components / ID: P30
NameName: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea
Synonyms: Quizartinib; PLX3397
Commentmedication, anticancer, inhibitor*YM

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Chemical information

Composition
Formula: C29H32N6O4S / Number of atoms: 72 / Formula weight: 560.667 / Formal charge: 0
Others

4rt7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RT7
History
Create componentNov 14, 2014
Modify synonymsFeb 16, 2015
Initial releaseApr 15, 2015
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / 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 12.01O=C(Nc1noc(c1)C(C)(C)C)Nc6ccc(c4nc5sc3c(ccc(OCCN2CCOCC2)c3)n5c4)cc6
CACTVS 3.385CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cn4c(sc5cc(OCCN6CCOCC6)ccc45)n3)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cn4c5ccc(cc5sc4n3)OCCN6CCOCC6

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cn4c(sc5cc(OCCN6CCOCC6)ccc45)n3)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cn4c5ccc(cc5sc4n3)OCCN6CCOCC6

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InChI

InChI 1.03InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)

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InChIKey

InChI 1.03CVWXJKQAOSCOAB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea
OpenEye OEToolkits 1.7.61-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

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PDB entries

Showing all 2 items

PDB-4rt7:
Crystal Structure of FLT3 with a small molecule inhibitor

PDB-4xuf:
Crystal structure of the FLT3 kinase domain bound to the inhibitor quizartinib (AC220)

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