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- ChemComp-0C6: 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0C6
NameName: 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid

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Chemical information

Composition
Formula: C17H12ClFN4O2 / Number of atoms: 37 / Formula weight: 358.754 / Formal charge: 0
Others

3uok

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0C6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UOK
History
Create componentNov 29, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / 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=C(O)c1ccc(cc1)Nc2nc(c(F)cn2)Nc3ccccc3Cl
CACTVS 3.370OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl

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InChI

InChI 1.03InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)

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InChIKey

InChI 1.03BLFRZPJRKJLHGU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
OpenEye OEToolkits 1.7.64-[[4-[(2-chlorophenyl)amino]-5-fluoranyl-pyrimidin-2-yl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3uok:
Aurora A in complex with YL5-81-1

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