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- ChemComp-QOM: Trametinib -

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Basic information

EntryDatabase: PDB chemical components / ID: QOM
NameName: Trametinib
Synonyms: N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide

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Chemical information

Composition
Formula: C26H23FIN5O4 / Number of atoms: 60 / Formula weight: 615.395 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAD / Three letter code: QOM / Ideal coordinates details: Corina
History
Create componentDec 3, 2019
Modify synonymsJan 9, 2020
Initial releaseSep 30, 2020
Modify synonymsMar 13, 2021
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

ACDLabs 12.01c1c(ccc(c1F)NC2=C3C(=C(C)C(N2C)=O)N(C(N(C3=O)C4CC4)=O)c5cccc(c5)NC(=O)C)I
CACTVS 3.385CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(C)=O)c5)C
OpenEye OEToolkits 2.0.7CC1=C2C(=C(N(C1=O)C)Nc3ccc(cc3F)I)C(=O)N(C(=O)N2c4cccc(c4)NC(=O)C)C5CC5

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(C)=O)c5)C
OpenEye OEToolkits 2.0.7CC1=C2C(=C(N(C1=O)C)Nc3ccc(cc3F)I)C(=O)N(C(=O)N2c4cccc(c4)NC(=O)C)C5CC5

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InChI

InChI 1.03InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)

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InChIKey

InChI 1.03LIRYPHYGHXZJBZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide
OpenEye OEToolkits 2.0.7~{N}-[3-[3-cyclopropyl-5-[(2-fluoranyl-4-iodanyl-phenyl)amino]-6,8-dimethyl-2,4,7-tris(oxidanylidene)pyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanamide

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PDB entries

Showing all 4 items

PDB-7jur:
Crystal Structure of KSR2:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Trametinib

PDB-7jux:
Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Trametinib

PDB-7m0y:
Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Trametinib

PDB-8bw9:
Cryo-EM structure of the RAF activating complex KSR-MEK-CNK-HYP

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