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- ChemComp-4MK: 5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4MK
NameName: 5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
Synonyms: Ceritinib; LDK378

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Chemical information

Composition
Formula: C28H36ClN5O3S / Number of atoms: 74 / Formula weight: 558.135 / Formal charge: 0
Others

4mkc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4MK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MKC
History
Create componentSep 16, 2013
Initial releaseApr 9, 2014
Modify synonymsApr 21, 2015
Modify synonymsMay 26, 2020
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 12.01O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3cc(c(cc3OC(C)C)C4CCNCC4)C)C(C)C
CACTVS 3.385CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3
OpenEye OEToolkits 1.7.6Cc1cc(c(cc1C2CCNCC2)OC(C)C)Nc3ncc(c(n3)Nc4ccccc4S(=O)(=O)C(C)C)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3
OpenEye OEToolkits 1.7.6Cc1cc(c(cc1C2CCNCC2)OC(C)C)Nc3ncc(c(n3)Nc4ccccc4S(=O)(=O)C(C)C)Cl

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InChI

InChI 1.03InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)

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InChIKey

InChI 1.03VERWOWGGCGHDQE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.65-chloranyl-N2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxy-phenyl)-N4-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4mkc:
Crystal Structure of Anaplastic Lymphoma Kinase Complexed with LDK378

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