Chemical Components in the PDB

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4K3 : Summary

Code

4K3

One-letter code

X

Molecule name

N-phenyl-3-sulfanylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-phenyl-3-sulfanylpropanamide
OpenEye OEToolkits 1.9.2 N-phenyl-3-sulfanyl-propanamide

Formula

C9 H11 N O S

Formal charge

0

Molecular weight

181.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(cc1)NC(CCS)=O
SMILES CACTVS 3.385 SCCC(=O)Nc1ccccc1
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)NC(=O)CCS
Canonical SMILES CACTVS 3.385 SCCC(=O)Nc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)NC(=O)CCS

IUPAC InChI

InChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)

IUPAC InChI key

YSPHRFZMBKXSAX-UHFFFAOYSA-N
4K3

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-25

Last modified at

2015-09-11

Status

Released

Obsoleted

Not Assigned