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- ChemComp-1LS: 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea -

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Basic information

EntryDatabase: PDB chemical components / ID: 1LS
NameName: 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea

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Chemical information

Composition
Formula: C18H22N4O2S2 / Number of atoms: 48 / Formula weight: 390.523 / Formal charge: 0
Others

4jr5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1LS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JR5
History
Create componentMar 21, 2013
Initial releaseMay 8, 2013
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(c2ccc(NC(=S)NCc1cccnc1)cc2)N3CCCCC3
CACTVS 3.370O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2
OpenEye OEToolkits 1.7.6c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3

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SMILES CANONICAL

CACTVS 3.370O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2
OpenEye OEToolkits 1.7.6c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3

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InChI

InChI 1.03InChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25)

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InChIKey

InChI 1.03NIADLWNDYLCGNO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea
OpenEye OEToolkits 1.7.61-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea

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PDB entries

Showing all 1 items

PDB-4jr5:
Structure-based Identification of Ureas as Novel Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors

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