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- ChemComp-UQD: 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: UQD
NameName: 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide

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Chemical information

Composition
Formula: C18H16ClN5O / Number of atoms: 41 / Formula weight: 353.806 / Formal charge: 0
Others

6x5p

Type: non-polymer / PDB classification: HETAIN / Three letter code: UQD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X5P
History
Create componentMay 27, 2020
Initial releaseJun 24, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc(/C(N)=N)cc3Cl
CACTVS 3.385Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3Cl)C(N)=N)c2O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2c(c(ncn2)Nc3ccc(cc3Cl)C(=N)N)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3Cl)C(N)=N)c2O
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(c(c1)Cl)Nc2c(c(ncn2)c3ccc(cc3)C)O)/N

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InChI

InChI 1.03InChI=1S/C18H16ClN5O/c1-10-2-4-11(5-3-10)15-16(25)18(23-9-22-15)24-14-7-6-12(17(20)21)8-13(14)19/h2-9,25H,1H3,(H3,20,21)(H,22,23,24)

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InChIKey

InChI 1.03SNGWZJUYWHIFIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide
OpenEye OEToolkits 2.0.73-chloranyl-4-[[6-(4-methylphenyl)-5-oxidanyl-pyrimidin-4-yl]amino]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-6x5p:
Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors

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