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- ChemComp-SZ6: N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroace... -

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Basic information

EntryDatabase: PDB chemical components / ID: SZ6
NameName: N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide

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Chemical information

Composition
Formula: C28H23ClF2N4O4 / Number of atoms: 62 / Formula weight: 552.956 / Formal charge: 0
Others

4v25

Type: non-polymer / PDB classification: hetain / Three letter code: SZ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4V25
History
Create componentOct 6, 2014
Initial releaseDec 3, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / 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 12.01Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(cc2)CNC(=O)C(F)F)cc3)c(cn4)C
CACTVS 3.385Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)F)cc3)C(=O)c4ccc(O)cc4O
OpenEye OEToolkits 1.7.6Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)F)C(=O)c4ccc(cc4O)O)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)F)cc3)C(=O)c4ccc(O)cc4O
OpenEye OEToolkits 1.7.6Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)F)C(=O)c4ccc(cc4O)O)Cl

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InChI

InChI 1.03InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)

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InChIKey

InChI 1.03LCGNLQSOSJFLKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide
OpenEye OEToolkits 1.7.6N-[[4-[[2,2-bis(fluoranyl)ethanoylamino]methyl]phenyl]methyl]-N-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)benzamide

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PDB entries

Showing all 2 items

PDB-4v25:
VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells

PDB-9m3p:
Crystal structure of human pyruvate dehydrogenase kinase isoform 1 in complex with ATP competitive inhibitor 3

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