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



0FI : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N Y N 0 1.315 -1.284 -0.3
2 C4 C C4 N N N 0 -2.138 -0.715 0.13
3 C5 C C5 N Y N 0 0.234 -0.62 0.266
4 C6 C C6 N Y N 0 0.356 0.716 0.628
5 C7 C C7 N Y N 0 1.548 1.38 0.421
6 C8 C C8 N Y N 0 2.621 0.718 -0.147
7 C9 C C9 N Y N 0 2.503 -0.612 -0.51
8 H2 H H2 N N N 0 -3.064 -1.263 0.228
9 H3 H H3 N N N 0 -0.482 1.234 1.072
10 H4 H H4 N N N 0 1.643 2.419 0.702
11 H5 H H5 N N N 0 3.553 1.24 -0.308
12 H6 H H6 N N N 0 3.343 -1.126 -0.954
13 H7 H H7 N N N 0 1.225 -2.323 -0.579
14 H8 H H8 N N N 0 -0.97 -2.181 0.872
15 N2 N N2 N N N 0 -0.972 -1.296 0.475
16 S2 S S2 N N N 0 -2.152 0.785 -0.423



0FI : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S2 C4 S C doub 1.6 N N
2 N2 C4 N C sing 1.35 N N
3 N2 C5 N C sing 1.4 N N
4 C6 C5 C C doub 1.39 N Y
5 C6 C7 C C sing 1.38 N Y
6 C5 C10 C C sing 1.39 N Y
7 C7 C8 C C doub 1.38 N Y
8 C10 C9 C C doub 1.38 N Y
9 C8 C9 C C sing 1.38 N Y
10 C4 H2 C H sing 1.08 N N
11 C6 H3 C H sing 1.08 N N
12 C7 H4 C H sing 1.08 N N
13 C8 H5 C H sing 1.08 N N
14 C9 H6 C H sing 1.08 N N
15 C10 H7 C H sing 1.08 N N
16 N2 H8 N H sing 0.97 N N



0FI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0FI 4ef8 Open in New Window Bound ligand 2 1