![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
T5G : Summary
Code ![](/pdbe/static/images/help.png)
|
T5G
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
4-bromobenzene-1-sulfonamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C6 H6 Br N O2 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
236.086 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1c(ccc(c1)Br)S(N)(=O)=O |
SMILES
|
CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(Br)cc1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1S(=O)(=O)N)Br |
Canonical SMILES
|
CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(Br)cc1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1S(=O)(=O)N)Br |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | STYQHICBPYRHQK-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
17 (11 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2020-03-16
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-03-20
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
T5G : Atoms of Molecule
Total Number of Atoms: 17
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
0.643 |
1.197 |
-0.046 |
2 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-0.739 |
1.198 |
-0.022 |
3 |
N |
N |
N1 |
N |
N |
N |
0 |
3.619 |
0.003 |
1.475 |
4 |
C |
C |
C3 |
N |
Y |
N |
0 |
-1.431 |
0.0 |
-0.01 |
5 |
O |
O |
O1 |
N |
N |
N |
0 |
3.485 |
-1.251 |
-0.646 |
6 |
C1 |
C |
C4 |
N |
Y |
N |
0 |
-0.739 |
-1.198 |
-0.022 |
7 |
C2 |
C |
C5 |
N |
Y |
N |
0 |
0.643 |
-1.197 |
-0.046 |
8 |
C3 |
C |
C6 |
N |
Y |
N |
0 |
1.334 |
0.0 |
-0.058 |
9 |
O1 |
O |
O2 |
N |
N |
N |
0 |
3.485 |
1.248 |
-0.651 |
10 |
S |
S |
S1 |
N |
N |
N |
0 |
3.095 |
0.0 |
-0.095 |
11 |
BR |
BR |
BR1 |
N |
N |
N |
0 |
-3.322 |
0.0 |
0.023 |
12 |
H4 |
H |
H1 |
N |
N |
N |
0 |
1.183 |
2.132 |
-0.06 |
13 |
H5 |
H |
H2 |
N |
N |
N |
0 |
-1.279 |
2.133 |
-0.013 |
14 |
H3 |
H |
H3 |
N |
N |
N |
0 |
4.569 |
0.004 |
1.67 |
15 |
H2 |
H |
H4 |
N |
N |
N |
0 |
2.975 |
0.005 |
2.201 |
16 |
H |
H |
H5 |
N |
N |
N |
0 |
-1.279 |
-2.133 |
-0.013 |
17 |
H1 |
H |
H6 |
N |
N |
N |
0 |
1.183 |
-2.133 |
-0.056 |
T5G : Chemical Bonds
Total Number of Bonds: 17
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
BR |
C |
BR |
C |
sing |
1.89 |
N |
N |
2 |
C |
C1 |
C |
C |
doub |
1.38 |
N |
Y |
3 |
C1 |
C2 |
C |
C |
sing |
1.38 |
N |
Y |
4 |
C2 |
C3 |
C |
C |
doub |
1.38 |
N |
Y |
5 |
C3 |
S |
C |
S |
sing |
1.76 |
N |
N |
6 |
N |
S |
N |
S |
sing |
1.66 |
N |
N |
7 |
O |
S |
O |
S |
doub |
1.42 |
N |
N |
8 |
S |
O1 |
S |
O |
doub |
1.42 |
N |
N |
9 |
C4 |
C3 |
C |
C |
sing |
1.38 |
N |
Y |
10 |
C5 |
C4 |
C |
C |
doub |
1.38 |
N |
Y |
11 |
C |
C5 |
C |
C |
sing |
1.38 |
N |
Y |
12 |
C4 |
H4 |
C |
H |
sing |
1.08 |
N |
N |
13 |
C5 |
H5 |
C |
H |
sing |
1.08 |
N |
N |
14 |
N |
H3 |
N |
H |
sing |
0.97 |
N |
N |
15 |
N |
H2 |
N |
H |
sing |
0.97 |
N |
N |
16 |
C1 |
H |
C |
H |
sing |
1.08 |
N |
N |
17 |
C2 |
H1 |
C |
H |
sing |
1.08 |
N |
N |
T5G : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
T5G |
5rf1 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725337655776) |
Bound ligand
|
1 |
1 |
|