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- ChemComp-6GY: 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6GY
NameName: 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
Synonyms: Brigatinib
Commentinhibitor*YM

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Chemical information

Composition
Formula: C29H39ClN7O2P / Number of atoms: 79 / Formula weight: 584.092 / Formal charge: 0
Others

5j7h
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6GY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J7H
History
Create componentApr 7, 2016
Initial releaseMay 25, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / DailyMed / DrugBank / HMDB / Nikkaji / PubChem / 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 12.01c1(cnc(nc1Nc2c(P(C)(=O)C)cccc2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
CACTVS 3.385COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.4CN1CCN(CC1)C2CCN(CC2)c3ccc(c(c3)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.4CN1CCN(CC1)C2CCN(CC2)c3ccc(c(c3)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl

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InChI

InChI 1.03InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)

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InChIKey

InChI 1.03AILRADAXUVEEIR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.45-chloranyl-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 4 items

PDB-6mx8:
Crystal structure of anaplastic lymphoma kinase (ALK) bound by Brigatinib

PDB-7aem:
Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series

PDB-7zym:
Crystal Structure of EGFR-T790M/C797S in Complex with Brigatinib

PDB-8h7x:
Crystal structure of EGFR T790M/C797S mutant in complex with brigatinib

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