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- ChemComp-F2J: N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide -

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Basic information

EntryDatabase: PDB chemical components / ID: F2J
NameName: N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide

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Chemical information

Composition
Formula: C18H20N4S / Number of atoms: 43 / Formula weight: 324.443 / Formal charge: 0
Others

6cif

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F2J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CIF
History
Create componentFeb 26, 2018
Initial releaseOct 31, 2018
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 12.01c4(/C(Nc1cc2c(cc1)n(cc2)C3CCNCC3)=N)cccs4
CACTVS 3.385N=C(Nc1ccc2n(ccc2c1)C3CCNCC3)c4sccc4
OpenEye OEToolkits 2.0.6c1cc(sc1)C(=N)Nc2ccc3c(c2)ccn3C4CCNCC4

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SMILES CANONICAL

CACTVS 3.385N=C(Nc1ccc2n(ccc2c1)C3CCNCC3)c4sccc4
OpenEye OEToolkits 2.0.6[H]/N=C(\c1cccs1)/Nc2ccc3c(c2)ccn3C4CCNCC4

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InChI

InChI 1.03InChI=1S/C18H20N4S/c19-18(17-2-1-11-23-17)21-14-3-4-16-13(12-14)7-10-22(16)15-5-8-20-9-6-15/h1-4,7,10-12,15,20H,5-6,8-9H2,(H2,19,21)

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InChIKey

InChI 1.03XLCWIOAUURXLIX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
OpenEye OEToolkits 2.0.6~{N}-(1-piperidin-4-ylindol-5-yl)thiophene-2-carboximidamide

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PDB entries

Showing all 2 items

PDB-6cid:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide

PDB-6cif:
Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide

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