Chemical Components in the PDB

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LE2 : Summary

Code

LE2

One-letter code

X

Molecule name

N-(2-phenylethyl)thioformamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-phenylethyl)thioformamide
OpenEye OEToolkits 1.7.2 N-phenethylmethanethioamide

Formula

C9 H11 N S

Formal charge

0

Molecular weight

165.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=CNCCc1ccccc1
SMILES CACTVS 3.370 S=CNCCc1ccccc1
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CCNC=S
Canonical SMILES CACTVS 3.370 S=CNCCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CCNC=S

IUPAC InChI

InChI=1S/C9H11NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)

IUPAC InChI key

WVJCPUDEWCGDGL-UHFFFAOYSA-N
LE2

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned