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- ChemComp-2LG: 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2LG
NameName: 2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[B]thiophen-2-yl)-5-diethylsulfamoyl-benzamide

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Chemical information

Composition
Formula: C19H20ClN3O3S2 / Number of atoms: 48 / Formula weight: 437.963 / Formal charge: 0
Others

2am2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2LG / Model coordinates PDB-ID: 2AM2
History
Create componentSep 19, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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)(N(CC)CC)c1cc(c(Cl)cc1)C(=O)Nc2sc3c(c2C#N)CCC3
CACTVS 3.341CCN(CC)[S](=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2sc3CCCc3c2C#N
OpenEye OEToolkits 1.5.0CCN(CC)S(=O)(=O)c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCC3)C#N)Cl

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SMILES CANONICAL

CACTVS 3.341CCN(CC)[S](=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2sc3CCCc3c2C#N
OpenEye OEToolkits 1.5.0CCN(CC)S(=O)(=O)c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCC3)C#N)Cl

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InChI

InChI 1.03InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)

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InChIKey

InChI 1.03MZCDQILVXXIMEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(diethylsulfamoyl)benzamide
OpenEye OEToolkits 1.5.02-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[d]thiophen-2-yl)-5-(diethylsulfamoyl)benzamide

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PDB entries

Showing all 1 items

PDB-2am2:
sp protein ligand 2

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