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- ChemComp-A0X: 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: A0X
NameName: 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide

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Chemical information

Composition
Formula: C35H32F3N7O3 / Number of atoms: 80 / Formula weight: 655.669 / Formal charge: 0
Others

8j61

Type: non-polymer / PDB classification: HETAIN / Three letter code: A0X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8J61
History
Create componentMay 10, 2023
Initial releaseSep 20, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCCCCNC(=O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C#Cc5cnc6n5nc(cc6)C(=O)NCCCCCCCO4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCCCCNC(=O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C#Cc5cnc6n5nc(cc6)C(=O)NCCCCCCCO4)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C35H32F3N7O3/c1-22-20-44(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-33(46)30-18-29-14-24(23(30)2)8-9-27-19-40-32-11-10-31(43-45(27)32)34(47)39-12-6-4-3-5-7-13-48-29/h10-11,14-21H,3-7,12-13H2,1-2H3,(H,39,47)(H,42,46)

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InChIKey

InChI 1.06UUEKSMCPYQPFQV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8j61:
The crystal structure of TrkA kinase in complex with 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide

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