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- ChemComp-Q5A: N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thia... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q5A
NameName: N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide

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Chemical information

Composition
Formula: C19H23FN4O2S / Number of atoms: 50 / Formula weight: 390.475 / Formal charge: 0
Others

6uel

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q5A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UEL
History
Create componentSep 23, 2019
Initial releaseMar 18, 2020
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 12.01Cc1nc(sc1)NC(C2CCN(CC2)C(N(C)Cc3ccc(cc3)F)=O)=O
CACTVS 3.385CN(Cc1ccc(F)cc1)C(=O)N2CCC(CC2)C(=O)Nc3scc(C)n3
OpenEye OEToolkits 2.0.7Cc1csc(n1)NC(=O)C2CCN(CC2)C(=O)N(C)Cc3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc(F)cc1)C(=O)N2CCC(CC2)C(=O)Nc3scc(C)n3
OpenEye OEToolkits 2.0.7Cc1csc(n1)NC(=O)C2CCN(CC2)C(=O)N(C)Cc3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C19H23FN4O2S/c1-13-12-27-18(21-13)22-17(25)15-7-9-24(10-8-15)19(26)23(2)11-14-3-5-16(20)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,21,22,25)

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InChIKey

InChI 1.03FYQIXROHNRZVMM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}1-[(4-fluorophenyl)methyl]-~{N}1-methyl-~{N}4-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-6uel:
CPS1 bound to allosteric inhibitor H3B-193

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