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- ChemComp-RNK: 4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyrida... -

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Basic information

EntryDatabase: PDB chemical components / ID: RNK
NameName: 4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one

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Chemical information

Composition
Formula: C11H12ClN3OS / Number of atoms: 29 / Formula weight: 269.75 / Formal charge: 0
Others

5mkz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RNK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MKZ
History
Create componentDec 6, 2016
Initial releaseDec 20, 2017
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

CACTVS 3.385CN1N=CC(=C(Cl)C1=O)NCc2sccc2C
OpenEye OEToolkits 2.0.6Cc1ccsc1CNC2=C(C(=O)N(N=C2)C)Cl

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SMILES CANONICAL

CACTVS 3.385CN1N=CC(=C(Cl)C1=O)NCc2sccc2C
OpenEye OEToolkits 2.0.6Cc1ccsc1CNC2=C(C(=O)N(N=C2)C)Cl

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InChI

InChI 1.03InChI=1S/C11H12ClN3OS/c1-7-3-4-17-9(7)6-13-8-5-14-15(2)11(16)10(8)12/h3-5,13H,6H2,1-2H3

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InChIKey

InChI 1.03UTXFLBKLCRBXBW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one

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PDB entries

Showing all 1 items

PDB-5mkz:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(((3-methylthiophen-2-yl)methyl)amino)pyridazin-3(2H)-one

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