Chemical Components in the PDB

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Z5H : Summary

Code

Z5H

One-letter code

X

Molecule name

N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(thiophen-2-yl)methyl]methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-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

Formula

C21 H25 N3 O S

Formal charge

0

Molecular weight

367.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1)Cc1cccs1
SMILES CACTVS 3.385 CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc4sccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cccs4
Canonical SMILES CACTVS 3.385 CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc4sccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cccs4

IUPAC InChI

InChI=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

IUPAC InChI key

GPXYCFQNEZDPGQ-UHFFFAOYSA-N
Z5H

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-06

Last modified at

2023-09-29

Status

Released

Obsoleted

Not Assigned