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- ChemComp-R85: 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R85
NameName: 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C30H38ClN8O2P / Number of atoms: 80 / Formula weight: 609.102 / Formal charge: 0
Others

7aei

Type: non-polymer / PDB classification: HETAIN / Three letter code: R85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AEI
History
Create componentSep 17, 2020
Initial releaseJun 2, 2021
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 3.385COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)c5cnn(C)c5
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc(c(cc2N3CCC(CC3)N(C)C)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)c5cnn(C)c5
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc(c(cc2N3CCC(CC3)N(C)C)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl

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InChI

InChI 1.03InChI=1S/C30H38ClN8O2P/c1-37(2)21-11-13-39(14-12-21)26-16-27(41-4)25(15-22(26)20-17-33-38(3)19-20)35-30-32-18-23(31)29(36-30)34-24-9-7-8-10-28(24)42(5,6)40/h7-10,15-19,21H,11-14H2,1-6H3,(H2,32,34,35,36)

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InChIKey

InChI 1.03VRANZECSVKDQPO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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