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- ChemComp-ROK: 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: ROK
NameName: 4-amino-N-[(2-sulfanylethyl)carbamoyl]benzenesulfonamide

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Chemical information

Composition
Formula: C9H13N3O3S2 / Number of atoms: 30 / Formula weight: 275.348 / Formal charge: 0
Others

2vt5

Type: non-polymer / Three letter code: ROK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VT5
History
Create componentMay 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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)(c1ccc(N)cc1)NC(=O)NCCS
CACTVS 3.341Nc1ccc(cc1)[S](=O)(=O)NC(=O)NCCS
OpenEye OEToolkits 1.5.0c1cc(ccc1N)S(=O)(=O)NC(=O)NCCS

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SMILES CANONICAL

CACTVS 3.341Nc1ccc(cc1)[S](=O)(=O)NC(=O)NCCS
OpenEye OEToolkits 1.5.0c1cc(ccc1N)S(=O)(=O)NC(=O)NCCS

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InChI

InChI 1.03InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)

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InChIKey

InChI 1.03LHVDNDIAMJOEKH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-N-[(2-sulfanylethyl)carbamoyl]benzenesulfonamide
OpenEye OEToolkits 1.5.01-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea

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PDB entries

Showing all 1 items

PDB-2vt5:
FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE -1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH A DUAL BINDING AMP SITE INHIBITOR

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