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- ChemComp-E7M: 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(mor... -

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Basic information

EntryDatabase: PDB chemical components / ID: E7M
NameName: 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide

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Chemical information

Composition
Formula: C30H29F3N6O2 / Number of atoms: 70 / Formula weight: 562.585 / Formal charge: 0
Others

6brv
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E7M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BRV
History
Create componentDec 6, 2017
Initial releaseSep 23, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01c5c4ncc(C#Cc1c(C)ccc(c1)C(Nc2cc(c(cc2)CNCCN3CCOCC3)C(F)(F)F)=O)n4ncc5
CACTVS 3.385Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5

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InChI

InChI 1.03InChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40)

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InChIKey

InChI 1.03QSTONUKHARWXAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
OpenEye OEToolkits 2.0.63-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-~{N}-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide

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PDB entries

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PDB-6p7g:
The co-crystal structure of BRAF(V600E) with PHI1

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