Chemical Components in the PDB

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1ZW : Summary

Code

1ZW

One-letter code

X

Molecule name

N-[(4-cyanophenyl)methyl]methanethioamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-cyanobenzyl)thioformamide
OpenEye OEToolkits 1.9.2 N-[(4-cyanophenyl)methyl]methanethioamide

Formula

C9 H8 N2 S

Formal charge

0

Molecular weight

176.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1ccc(cc1)CNC=S
SMILES CACTVS 3.385 S=CNCc1ccc(cc1)C#N
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CNC=S)C#N
Canonical SMILES CACTVS 3.385 S=CNCc1ccc(cc1)C#N
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CNC=S)C#N

IUPAC InChI

InChI=1S/C9H8N2S/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4,7H,6H2,(H,11,12)

IUPAC InChI key

YVOLFTYAZWTPDD-UHFFFAOYSA-N
1ZW

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

2014-02-28

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned