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- ChemComp-03P: N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 03P
NameName: N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
Synonyms: TAK-285

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Chemical information

Composition
Formula: C26H25ClF3N5O3 / Number of atoms: 63 / Formula weight: 547.957 / Formal charge: 0
Others

3poz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 03P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3POZ
History
Create componentNov 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJul 31, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / 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 12.01FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CC(O)(C)C)ccc4
CACTVS 3.370CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
OpenEye OEToolkits 1.7.2CC(C)(CC(=O)NCCn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
OpenEye OEToolkits 1.7.2CC(C)(CC(=O)NCCn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)

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InChIKey

InChI 1.03ZYQXEVJIFYIBHZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
OpenEye OEToolkits 1.7.2N-[2-[4-[[3-chloranyl-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methyl-3-oxidanyl-butanamide

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PDB entries

Showing all 3 items

PDB-3poz:
EGFR Kinase domain complexed with tak-285

PDB-3rcd:
HER2 Kinase Domain Complexed with TAK-285

PDB-3w2o:
EGFR Kinase domain T790M/L858R Mutant with TAK-285

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