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P30 : Summary
Code
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P30
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One-letter code
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X
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Molecule name
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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
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Synonyms
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Quizartinib
PLX3397
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Systematic names
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Formula
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C29 H32 N6 O4 S
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Formal charge
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0
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Molecular weight
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560.667 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(Nc1noc(c1)C(C)(C)C)Nc6ccc(c4nc5sc3c(ccc(OCCN2CCOCC2)c3)n5c4)cc6 |
SMILES
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CACTVS |
3.385 |
CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cn4c(sc5cc(OCCN6CCOCC6)ccc45)n3)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cn4c5ccc(cc5sc4n3)OCCN6CCOCC6 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cn4c(sc5cc(OCCN6CCOCC6)ccc45)n3)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cn4c5ccc(cc5sc4n3)OCCN6CCOCC6 |
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IUPAC InChI | InChI=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) |
IUPAC InChI key | CVWXJKQAOSCOAB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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72 (40 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2014-11-14
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Last modified at
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2020-05-27
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Status
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Released
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Obsoleted
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Not Assigned
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