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- ChemComp-AG4: N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: AG4
NameName: N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide

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Chemical information

Composition
Formula: C16H19N3O4S2 / Number of atoms: 44 / Formula weight: 381.47 / Formal charge: 0
Others

3f7u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AG4 / Model coordinates PDB-ID: 3F7U
History
Create componentNov 11, 2008
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
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

CACTVS 3.385COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.5COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.5COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C16H19N3O4S2/c1-23-9-5-8-18-15(20)14-10-13(25(17,21)22)11-19-16(14)24-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,18,20)(H2,17,21,22)

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InChIKey

InChI 1.03YFGZGDDAWQULRR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3f7u:
Crystal Structure of soluble domain of CA4 in complex with small molecule.

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