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- ChemComp-41E: 3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 41E
NameName: 3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

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Chemical information

Composition
Formula: C22H26N2O4S / Number of atoms: 55 / Formula weight: 414.518 / Formal charge: 0
Others

4xjm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 41E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XJM
History
Create componentJan 9, 2015
Initial releaseJan 20, 2016
External linksUniChem / ChemSpider / ChEMBL / 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 12.01O=C(c3sc(C(=O)N2CCC(CCC(=O)Nc1cccc(OC)c1)CC2)cc3)C
CACTVS 3.385COc1cccc(NC(=O)CCC2CCN(CC2)C(=O)c3sc(cc3)C(C)=O)c1
OpenEye OEToolkits 1.9.2CC(=O)c1ccc(s1)C(=O)N2CCC(CC2)CCC(=O)Nc3cccc(c3)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(NC(=O)CCC2CCN(CC2)C(=O)c3sc(cc3)C(C)=O)c1
OpenEye OEToolkits 1.9.2CC(=O)c1ccc(s1)C(=O)N2CCC(CC2)CCC(=O)Nc3cccc(c3)OC

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InChI

InChI 1.03InChI=1S/C22H26N2O4S/c1-15(25)19-7-8-20(29-19)22(27)24-12-10-16(11-13-24)6-9-21(26)23-17-4-3-5-18(14-17)28-2/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,23,26)

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InChIKey

InChI 1.03OBNZBEYJKWRWKQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
OpenEye OEToolkits 1.9.23-[1-(5-ethanoylthiophen-2-yl)carbonylpiperidin-4-yl]-N-(3-methoxyphenyl)propanamide

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PDB entries

Showing all 1 items

PDB-4xjm:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a HTS lead compound

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