|
0FI : Summary
Code
|
0FI
|
One-letter code
|
X
|
Molecule name
|
N-phenylthioformamide
|
Synonyms
|
PHENYL ISOTHIOCYANATE, bound form
|
Systematic names
|
|
Formula
|
C7 H7 N S
|
Formal charge
|
0
|
Molecular weight
|
137.202 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
2021-03-13
|
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 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-0.972 |
-1.296 |
0.475 |
2 |
S2 |
S |
S2 |
N |
N |
N |
0 |
-2.152 |
0.785 |
-0.423 |
3 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-2.138 |
-0.715 |
0.13 |
4 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.234 |
-0.62 |
0.266 |
5 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
0.356 |
0.716 |
0.628 |
6 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
1.548 |
1.38 |
0.421 |
7 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
2.621 |
0.718 |
-0.147 |
8 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
2.503 |
-0.612 |
-0.51 |
9 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
1.315 |
-1.284 |
-0.3 |
10 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.064 |
-1.263 |
0.228 |
11 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.482 |
1.234 |
1.072 |
12 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.643 |
2.419 |
0.702 |
13 |
H5 |
H |
H5 |
N |
N |
N |
0 |
3.553 |
1.24 |
-0.308 |
14 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.343 |
-1.126 |
-0.954 |
15 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.225 |
-2.323 |
-0.579 |
16 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-0.97 |
-2.181 |
0.872 |
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: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0FI |
4ef8 |
Bound ligand
|
2 |
1 |
0FI |
6fvh |
Bound ligand
|
3 |
1 |
|