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- ChemComp-1LG: 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1LG
NameName: 2,4-dichloro-N-(3-cyano-4,5,6,7-tetrahydro-benzothiophen-2yl)-5-(morpholine-4-sulfonyl)-benzamide

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Chemical information

Composition
Formula: C20H19Cl2N3O4S2 / Number of atoms: 50 / Formula weight: 500.419 / Formal charge: 0
Others

2am1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1LG / Model coordinates PDB-ID: 2AM1
History
Create componentSep 15, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / PubChem / SureChEMBL / 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)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCCC4
CACTVS 3.341Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#N

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SMILES CANONICAL

CACTVS 3.341Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#N

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InChI

InChI 1.03InChI=1S/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26)

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InChIKey

InChI 1.03JMCVGASJAJMFPN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,4-dichloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(morpholin-4-ylsulfonyl)benzamide
OpenEye OEToolkits 1.5.02,4-dichloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-morpholin-4-ylsulfonyl-benzamide

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PDB entries

Showing all 1 items

PDB-2am1:
sp protein ligand 1

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