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- ChemComp-R28: propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: R28
NameName: propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Synonyms: Mobocertinib, bound form
Commentinhibitor*YM

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Chemical information

Composition
Formula: C32H41N7O4 / Number of atoms: 84 / Formula weight: 587.712 / Formal charge: 0
Others

7a6k

Type: non-polymer / PDB classification: HETAIN / Three letter code: R28 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A6K
History
Create componentAug 26, 2020
Initial releaseFeb 23, 2022
Modify synonymsSep 28, 2022
External linksUniChem / ChemSpider / PubChem / 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 3.385CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
OpenEye OEToolkits 3.1.0.0CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2ncc(c(n2)c3cn(c4c3cccc4)C)C(=O)OC(C)C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
OpenEye OEToolkits 3.1.0.0CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2ncc(c(n2)c3cn(c4c3cccc4)C)C(=O)OC(C)C

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InChI

InChI 1.06InChI=1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36)

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InChIKey

InChI 1.06CINKQTDSFCVDKO-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-7a6k:
Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788

PDB-7b85:
Crystal Structure of EGFR-WT in Complex with TAK-788

PDB-7t4i:
Crystal Structure of wild type EGFR in complex with TAK-788

PDB-7t4j:
Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788

PDB-8f1x:
EGFR kinase in complex with mobocertinib (TAK-788)

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