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- ChemComp-FKT: 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluorometh... -

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Basic information

EntryDatabase: PDB chemical components / ID: FKT
NameName: 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide

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Chemical information

Composition
Formula: C35H33F3N8O3 / Number of atoms: 82 / Formula weight: 670.684 / Formal charge: 0
Others

7xaf

Type: non-polymer / PDB classification: HETAIN / Three letter code: FKT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XAF
History
Create componentApr 28, 2022
Initial releaseJun 1, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN1CCNC(=O)CCCCOc2cc(C#Cc3cnc4C=CC1=Nn34)c(C)c(c2)C(=O)Nc5cc(cc(c5)C(F)(F)F)n6cnc(C)c6
OpenEye OEToolkits 2.0.7Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C#Cc5cnc6n5nc(cc6)N(CCNC(=O)CCCCO4)C)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CN1CCNC(=O)CCCCOc2cc(C#Cc3cnc4C=CC1=Nn34)c(C)c(c2)C(=O)Nc5cc(cc(c5)C(F)(F)F)n6cnc(C)c6
OpenEye OEToolkits 2.0.7Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C#Cc5cnc6n5nc(cc6)N(CCNC(=O)CCCCO4)C)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C35H33F3N8O3/c1-22-20-45(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-34(48)30-18-29-14-24(23(30)2)7-8-27-19-40-31-9-10-32(43-46(27)31)44(3)12-11-39-33(47)6-4-5-13-49-29/h9-10,14-21H,4-6,11-13H2,1-3H3,(H,39,47)(H,42,48)

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InChIKey

InChI 1.03BGQOUQWQPRPBKN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xaf:
The crystal structure of TrkA kinase in complex with 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo- tetradecaphan-2-yne-45-carboxamide

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