Chemical Components in the PDB

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Q39 : Summary

Code

Q39

One-letter code

X

Molecule name

1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide

Formula

C17 H21 N3 O2 S2

Formal charge

0

Molecular weight

363.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c3sccc3
SMILES OpenEye OEToolkits 2.0.7 Cc1nc(c(s1)CCC(=O)N2CCC(CC2)C(=O)N)c3cccs3
Canonical SMILES CACTVS 3.385 Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c3sccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc(c(s1)CCC(=O)N2CCC(CC2)C(=O)N)c3cccs3

IUPAC InChI

InChI=1S/C17H21N3O2S2/c1-11-19-16(13-3-2-10-23-13)14(24-11)4-5-15(21)20-8-6-12(7-9-20)17(18)22/h2-3,10,12H,4-9H2,1H3,(H2,18,22)

IUPAC InChI key

HRZYWKOZIFTEHZ-UHFFFAOYSA-N
Q39

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-14

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned