Chemical Components in the PDB

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0FI : Summary

Code

0FI

One-letter code

X

Molecule name

N-phenylthioformamide

Synonyms

PHENYL ISOTHIOCYANATE, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-phenylthioformamide
OpenEye OEToolkits 1.7.6 N-phenylmethanethioamide

Formula

C7 H7 N S

Formal charge

0

Molecular weight

137.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=CNc1ccccc1
SMILES CACTVS 3.370 S=CNc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC=S
Canonical SMILES CACTVS 3.370 S=CNc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC=S

IUPAC InChI

InChI=1S/C7H7NS/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)

IUPAC InChI key

UNRRVOATHRPYDX-UHFFFAOYSA-N
0FI

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-08

Last modified at

2012-12-07

Status

Released

Obsoleted

Not Assigned