Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

S0P : Summary

Code

S0P

One-letter code

X

Molecule name

~{N}-(4-cyanophenyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(4-cyanophenyl)ethanamide

Formula

C9 H8 N2 O

Formal charge

0

Molecular weight

160.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)C#N
SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1ccc(cc1)C#N
Canonical SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1ccc(cc1)C#N

IUPAC InChI

InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)

IUPAC InChI key

UFKRTEWFEYWIHD-UHFFFAOYSA-N
S0P

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-03

Last modified at

2020-06-26

Status

Released

Obsoleted

Not Assigned