Chemical Components in the PDB

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W6R : Summary

Code

W6R

One-letter code

X

Molecule name

N-[(thiophen-2-yl)methyl]butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(thiophen-2-yl)methyl]butanamide
OpenEye OEToolkits 2.0.7 ~{N}-(thiophen-2-ylmethyl)butanamide

Formula

C9 H13 N O S

Formal charge

0

Molecular weight

183.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1cccs1)CCC
SMILES CACTVS 3.385 CCCC(=O)NCc1sccc1
SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)NCc1cccs1
Canonical SMILES CACTVS 3.385 CCCC(=O)NCc1sccc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)NCc1cccs1

IUPAC InChI

InChI=1S/C9H13NOS/c1-2-4-9(11)10-7-8-5-3-6-12-8/h3,5-6H,2,4,7H2,1H3,(H,10,11)

IUPAC InChI key

GQINGVFITOTQOL-UHFFFAOYSA-N
W6R

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned