Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VJY : Summary

Code

VJY

One-letter code

X

Molecule name

N-[(5-acetylthiophen-2-yl)methyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5-acetylthiophen-2-yl)methyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[(5-ethanoylthiophen-2-yl)methyl]ethanamide

Formula

C9 H11 N O2 S

Formal charge

0

Molecular weight

197.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)NCc1ccc(s1)C(C)=O
SMILES CACTVS 3.385 CC(=O)NCc1sc(cc1)C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1ccc(s1)CNC(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)NCc1sc(cc1)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1ccc(s1)CNC(=O)C

IUPAC InChI

InChI=1S/C9H11NO2S/c1-6(11)9-4-3-8(13-9)5-10-7(2)12/h3-4H,5H2,1-2H3,(H,10,12)

IUPAC InChI key

UDCCRNVIUZAEHV-UHFFFAOYSA-N
VJY

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned