Chemical Components in the PDB

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T4J : Summary

Code

T4J

One-letter code

X

Molecule name

N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(3-thiomorpholin-4-ylcarbonylphenyl)ethanamide

Formula

C13 H16 N2 O2 S

Formal charge

0

Molecular weight

264.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCSCC1)C(c2cccc(c2)NC(C)=O)=O
SMILES CACTVS 3.385 CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2
Canonical SMILES CACTVS 3.385 CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2

IUPAC InChI

InChI=1S/C13H16N2O2S/c1-10(16)14-12-4-2-3-11(9-12)13(17)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3,(H,14,16)

IUPAC InChI key

GUMMRKWNILQOGK-UHFFFAOYSA-N
T4J

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned