![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
M5B : Summary
Code ![](/pdbe/static/images/help.png)
|
M5B
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
~{N}-(1~{H}-imidazol-2-yl)thiophene-2-sulfonamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C7 H7 N3 O2 S2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
229.279 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
O=[S](=O)(Nc1[nH]ccn1)c2sccc2 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(sc1)S(=O)(=O)Nc2[nH]ccn2 |
Canonical SMILES
|
CACTVS |
3.385 |
O=[S](=O)(Nc1[nH]ccn1)c2sccc2 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(sc1)S(=O)(=O)Nc2[nH]ccn2 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H7N3O2S2/c11-14(12,6-2-1-5-13-6)10-7-8-3-4-9-7/h1-5H,(H2,8,9,10) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ATSVZZXTTMVGSI-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
21 (14 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)
|
2019-10-03
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-02-28
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
M5B : Atoms of Molecule
Total Number of Atoms: 21
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAC |
C |
C1 |
N |
Y |
N |
0 |
3.012 |
-1.104 |
-1.128 |
2 |
CAD |
C |
C2 |
N |
Y |
N |
0 |
2.687 |
-2.019 |
-0.213 |
3 |
CAE |
C |
C3 |
N |
Y |
N |
0 |
2.291 |
0.075 |
-1.056 |
4 |
CAF |
C |
C4 |
N |
Y |
N |
0 |
-3.464 |
-1.344 |
-0.544 |
5 |
CAG |
C |
C5 |
N |
Y |
N |
0 |
-2.813 |
-1.504 |
0.621 |
6 |
CAL |
C |
C6 |
N |
Y |
N |
0 |
-1.893 |
0.187 |
-0.372 |
7 |
CAM |
C |
C7 |
N |
Y |
N |
0 |
1.38 |
0.118 |
-0.082 |
8 |
NAH |
N |
N1 |
N |
N |
N |
0 |
-1.061 |
1.262 |
-0.637 |
9 |
NAI |
N |
N2 |
N |
Y |
N |
0 |
-2.885 |
-0.27 |
-1.182 |
10 |
NAJ |
N |
N3 |
N |
Y |
N |
0 |
-1.864 |
-0.558 |
0.708 |
11 |
OAA |
O |
O1 |
N |
N |
N |
0 |
-0.065 |
1.367 |
1.618 |
12 |
OAB |
O |
O2 |
N |
N |
N |
0 |
0.96 |
2.633 |
-0.278 |
13 |
SAK |
S |
S1 |
N |
Y |
N |
0 |
1.398 |
-1.397 |
0.81 |
14 |
SAN |
S |
S2 |
N |
N |
N |
0 |
0.317 |
1.482 |
0.254 |
15 |
H1 |
H |
H1 |
N |
N |
N |
0 |
3.783 |
-1.27 |
-1.866 |
16 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-3.019 |
-2.264 |
1.361 |
17 |
H2 |
H |
H2 |
N |
N |
N |
0 |
3.145 |
-2.992 |
-0.115 |
18 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.457 |
0.9 |
-1.733 |
19 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-4.283 |
-1.945 |
-0.911 |
20 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.285 |
1.885 |
-1.346 |
21 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.135 |
0.09 |
-2.048 |
M5B : Chemical Bonds
Total Number of Bonds: 22
M5B : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
M5B |
6t08 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724255967292) |
Bound ligand
|
2 |
1 |
|