 |
KCS : Summary
Code 
|
KCS
|
One-letter code
|
X
|
Molecule name
|
carbonotrithioic acid
|
Systematic names
|
|
Formula
|
C H2 S3
|
Formal charge
|
0
|
Molecular weight
|
110.222 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
11.02 |
S=C(S)S |
|
SMILES
|
CACTVS |
3.352 |
SC(S)=S |
|
SMILES
|
OpenEye OEToolkits |
1.7.0 |
C(=S)(S)S |
|
Canonical SMILES
|
CACTVS |
3.352 |
SC(S)=S |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
C(=S)(S)S |
|
IUPAC InChI | InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4) |
IUPAC InChI key | HIZCIEIDIFGZSS-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
6 (4 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2009-10-19
|
Last modified at
|
2020-06-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
KCS : Atoms of Molecule
Total Number of Atoms: 6
| Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
| 1 |
SAA |
S |
SAA |
N |
N |
N |
0 |
-1.526 |
0.87 |
0.0 |
| 2 |
CAB |
C |
CAB |
N |
N |
N |
0 |
0.0 |
-0.011 |
0.0 |
| 3 |
SAC |
S |
SAC |
N |
N |
N |
0 |
0.0 |
-1.723 |
0.0 |
| 4 |
SAD |
S |
SAD |
N |
N |
N |
0 |
1.526 |
0.87 |
0.0 |
| 5 |
HSAA |
H |
HSAA |
N |
N |
N |
0 |
-2.432 |
-0.21 |
0.0 |
| 6 |
HSAD |
H |
HSAD |
N |
N |
N |
0 |
2.432 |
-0.21 |
0.0 |
KCS : Chemical Bonds
Total Number of Bonds: 5
| Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
| 1 |
CAB |
SAA |
C |
S |
sing |
1.76 |
N |
N |
| 2 |
SAA |
HSAA |
S |
H |
sing |
1.41 |
N |
N |
| 3 |
SAC |
CAB |
S |
C |
doub |
1.71 |
N |
N |
| 4 |
SAD |
CAB |
S |
C |
sing |
1.76 |
N |
N |
| 5 |
SAD |
HSAD |
S |
H |
sing |
1.41 |
N |
N |
KCS : Used in PDB Entries
Total Number of PDB Entries: 1
| Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
| KCS |
3k7k  |
Bound ligand
|
1 |
1 |
|
Protein Data Bank 
