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- ChemComp-Z5H: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z5H
NameName: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(thiophen-2-yl)methyl]methanamine

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Chemical information

Composition
Formula: C21H25N3OS / Number of atoms: 51 / Formula weight: 367.508 / Formal charge: 0
Others

8gd2

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z5H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GD2
History
Create componentMar 6, 2023
Initial releaseOct 4, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01CN(Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1)Cc1cccs1
CACTVS 3.385CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc4sccc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cccs4

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SMILES CANONICAL

CACTVS 3.385CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc4sccc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cccs4

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InChI

InChI 1.06InChI=1S/C21H25N3OS/c1-16-7-9-17(10-8-16)21(11-3-4-12-21)20-22-19(25-23-20)15-24(2)14-18-6-5-13-26-18/h5-10,13H,3-4,11-12,14-15H2,1-2H3

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InChIKey

InChI 1.06GPXYCFQNEZDPGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(thiophen-2-yl)methyl]methanamine
OpenEye OEToolkits 2.0.7~{N}-methyl-~{N}-[[3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-yl-methanamine

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PDB entries

Showing all 1 items

PDB-8gd2:
Crystal structure of human cellular retinol binding protein 1 in complex with N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-(2-thienylmethyl)methanamine

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