Chemical Components in the PDB

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JJ4 : Summary

Code

JJ4

One-letter code

X

Molecule name

3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide
OpenEye OEToolkits 2.0.6 3-cyclopentyl-~{N}-(5-methyl-1,3-thiazol-2-yl)propanamide

Formula

C12 H18 N2 O S

Formal charge

0

Molecular weight

238.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(Nc1ncc(C)s1)=O)CC2CCCC2
SMILES CACTVS 3.385 Cc1sc(NC(=O)CCC2CCCC2)nc1
SMILES OpenEye OEToolkits 2.0.6 Cc1cnc(s1)NC(=O)CCC2CCCC2
Canonical SMILES CACTVS 3.385 Cc1sc(NC(=O)CCC2CCCC2)nc1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cnc(s1)NC(=O)CCC2CCCC2

IUPAC InChI

InChI=1S/C12H18N2OS/c1-9-8-13-12(16-9)14-11(15)7-6-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,13,14,15)

IUPAC InChI key

OCHVUIYGDNVFCO-UHFFFAOYSA-N
JJ4

wwPDB Information

Atom count

34 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned