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- ChemComp-J71: 4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: J71
NameName: 4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
Synonyms: 4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide

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Chemical information

Composition
Formula: C12H13N5O5S / Number of atoms: 36 / Formula weight: 339.327 / Formal charge: 0
Others

3mhl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J71 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MHL
History
Create componentApr 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CNc2ncnc(OC)c2[N+]([O-])=O
CACTVS 3.370COc1ncnc(NCc2ccc(cc2)[S](N)(=O)=O)c1[N+]([O-])=O
OpenEye OEToolkits 1.7.0COc1c(c(ncn1)NCc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370COc1ncnc(NCc2ccc(cc2)[S](N)(=O)=O)c1[N+]([O-])=O
OpenEye OEToolkits 1.7.0COc1c(c(ncn1)NCc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)

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InChIKey

InChI 1.03OZWJHSDFZMDTAH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
OpenEye OEToolkits 1.7.04-[[(6-methoxy-5-nitro-pyrimidin-4-yl)amino]methyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-3mhl:
Crystal structure of human carbonic anhydrase isozyme II with 4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide

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