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- ChemComp-CMW: 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate -

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Basic information

EntryDatabase: PDB chemical components / ID: CMW
NameName: 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate

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Chemical information

Composition
Formula: C16H19N3O4S / Number of atoms: 43 / Formula weight: 349.405 / Formal charge: 0
Others

2w0b

Type: non-polymer / Three letter code: CMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W0B
History
Create componentAug 12, 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=C(OCCCNS(=O)(=O)c1ccc(cc1)C)Nc2ccncc2
CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2

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InChI

InChI 1.03InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)

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InChIKey

InChI 1.03ITYCDQJBLCTIID-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate
OpenEye OEToolkits 1.5.03-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate

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PDB entries

Showing all 1 items

PDB-2w0b:
CYP51 OF M. TUBERCULOSIS BOUND TO AN INHIBITOR 3-{[(4-METHYLPHENYL)SULFONYL]AMINO}PROPYL PYRIDIN-4-YLCARBAMATE

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