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- ChemComp-C1W: 2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: C1W
NameName: 2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid

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Chemical information

Composition
Formula: C17H11Cl2FN4O2 / Number of atoms: 37 / Formula weight: 393.199 / Formal charge: 0
Others

6ew7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C1W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EW7
History
Create componentNov 4, 2017
Initial releaseOct 24, 2018
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 3.385OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O)O)Cl)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O)O)Cl)F

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InChI

InChI 1.03InChI=1S/C17H11Cl2FN4O2/c18-13-7-11(5-6-12(13)16(25)26)23-17-21-8-14(19)15(24-17)22-10-3-1-9(20)2-4-10/h1-8H,(H,25,26)(H2,21,22,23,24)

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InChIKey

InChI 1.03WDFNHFCRBOZIRF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-6ew7:
Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand

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