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- ChemComp-AG5: N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: AG5
NameName: N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide

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Chemical information

Composition
Formula: C20H19N3O3S2 / Number of atoms: 47 / Formula weight: 413.513 / Formal charge: 0
Others

3f7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AG5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F7B
History
Create componentNov 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(c2cnc(Sc1ccccc1)c(c2)C(=O)NCCc3ccccc3)N
CACTVS 3.341N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NCCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc3ccccc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NCCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc3ccccc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C20H19N3O3S2/c21-28(25,26)17-13-18(19(24)22-12-11-15-7-3-1-4-8-15)20(23-14-17)27-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,22,24)(H2,21,25,26)

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InChIKey

InChI 1.03MGWPMEUXUFQQAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
OpenEye OEToolkits 1.5.0N-phenethyl-2-phenylsulfanyl-5-sulfamoyl-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3f7b:
Crystal Structure of soluble domain of CA4 in complex with small molecule.

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