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- ChemComp-J43: 4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: J43
NameName: 4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide
Synonyms: 4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide

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Chemical information

Composition
Formula: C12H11ClN4O3S2 / Number of atoms: 33 / Formula weight: 358.824 / Formal charge: 0
Others

3mho

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J43 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MHO
History
Create componentApr 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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=S(=O)(N)c2ccc(Nc1nc(SC)nc(Cl)c1C=O)cc2
CACTVS 3.370CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)[S](N)(=O)=O)n1
OpenEye OEToolkits 1.7.0CSc1nc(c(c(n1)Cl)C=O)Nc2ccc(cc2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)[S](N)(=O)=O)n1
OpenEye OEToolkits 1.7.0CSc1nc(c(c(n1)Cl)C=O)Nc2ccc(cc2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)

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InChIKey

InChI 1.03KJYFMIWARJDIAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.04-[(6-chloro-5-methanoyl-2-methylsulfanyl-pyrimidin-4-yl)amino]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-3mho:
Crystal structure of human carbonic anhydrase isozyme II with 4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide

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