![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
P7M : Summary
Code ![](/pdbe/static/images/help.png)
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P7M
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C11 H6 Br Cl2 N O3 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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415.11 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1c(Cl)ccc(c1Cl)C(=O)NS(c2sc(cc2)Br)(=O)=O |
SMILES
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CACTVS |
3.385 |
Clc1ccc(c(Cl)c1)C(=O)N[S](=O)(=O)c2sc(Br)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c(cc1Cl)Cl)C(=O)NS(=O)(=O)c2ccc(s2)Br |
Canonical SMILES
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CACTVS |
3.385 |
Clc1ccc(c(Cl)c1)C(=O)N[S](=O)(=O)c2sc(Br)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c(cc1Cl)Cl)C(=O)NS(=O)(=O)c2ccc(s2)Br |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WWONFUQGBVOKOF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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26 (20 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-08-05
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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P7M : Atoms of Molecule
Total Number of Atoms: 26
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
4.311 |
1.372 |
0.327 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
3.082 |
0.852 |
0.682 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
2.612 |
-0.308 |
0.061 |
4 |
C4 |
C |
C4 |
N |
N |
N |
0 |
1.298 |
-0.869 |
0.435 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-1.849 |
-1.442 |
-0.223 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-2.454 |
-1.401 |
-1.411 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-3.38 |
-0.382 |
-1.559 |
8 |
O2 |
O |
O1 |
N |
N |
N |
0 |
0.623 |
-0.321 |
1.284 |
9 |
N |
N |
N1 |
N |
N |
N |
0 |
0.848 |
-1.989 |
-0.166 |
10 |
C |
C |
C8 |
N |
Y |
N |
0 |
5.077 |
0.745 |
-0.641 |
11 |
O |
O |
O2 |
N |
N |
N |
0 |
-0.651 |
-2.67 |
1.673 |
12 |
C10 |
C |
C9 |
N |
Y |
N |
0 |
4.618 |
-0.409 |
-1.256 |
13 |
C8 |
C |
C10 |
N |
Y |
N |
0 |
-3.526 |
0.404 |
-0.491 |
14 |
C9 |
C |
C11 |
N |
Y |
N |
0 |
3.391 |
-0.935 |
-0.915 |
15 |
O1 |
O |
O3 |
N |
N |
N |
0 |
-0.824 |
-3.759 |
-0.57 |
16 |
S |
S |
S1 |
N |
N |
N |
0 |
-0.626 |
-2.618 |
0.253 |
17 |
S1 |
S |
S2 |
N |
Y |
N |
0 |
-2.453 |
-0.14 |
0.793 |
18 |
BR |
BR |
BR1 |
N |
N |
N |
0 |
-4.705 |
1.878 |
-0.375 |
19 |
CL |
CL |
CL1 |
N |
N |
N |
0 |
6.618 |
1.407 |
-1.087 |
20 |
CL1 |
CL |
CL2 |
N |
N |
N |
0 |
2.123 |
1.639 |
1.896 |
21 |
H1 |
H |
H1 |
N |
N |
N |
0 |
4.674 |
2.271 |
0.802 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.239 |
-2.109 |
-2.197 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.941 |
-0.235 |
-2.47 |
24 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.387 |
-2.426 |
-0.844 |
25 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.221 |
-0.893 |
-2.01 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.033 |
-1.832 |
-1.398 |
P7M : Chemical Bonds
Total Number of Bonds: 27
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C7 |
C6 |
C |
C |
sing |
1.38 |
N |
Y |
2 |
C7 |
C8 |
C |
C |
doub |
1.33 |
N |
Y |
3 |
BR |
C8 |
BR |
C |
sing |
1.89 |
N |
N |
4 |
C6 |
C5 |
C |
C |
doub |
1.33 |
N |
Y |
5 |
C8 |
S1 |
C |
S |
sing |
1.76 |
N |
Y |
6 |
C5 |
S1 |
C |
S |
sing |
1.76 |
N |
Y |
7 |
C5 |
S |
C |
S |
sing |
1.76 |
N |
N |
8 |
O1 |
S |
O |
S |
doub |
1.42 |
N |
N |
9 |
O |
S |
O |
S |
doub |
1.42 |
N |
N |
10 |
S |
N |
S |
N |
sing |
1.66 |
N |
N |
11 |
O2 |
C4 |
O |
C |
doub |
1.22 |
N |
N |
12 |
N |
C4 |
N |
C |
sing |
1.35 |
N |
N |
13 |
C4 |
C3 |
C |
C |
sing |
1.48 |
N |
N |
14 |
CL1 |
C2 |
CL |
C |
sing |
1.74 |
N |
N |
15 |
C3 |
C2 |
C |
C |
doub |
1.4 |
N |
Y |
16 |
C3 |
C9 |
C |
C |
sing |
1.4 |
N |
Y |
17 |
C2 |
C1 |
C |
C |
sing |
1.38 |
N |
Y |
18 |
C9 |
C10 |
C |
C |
doub |
1.38 |
N |
Y |
19 |
C1 |
C |
C |
C |
doub |
1.38 |
N |
Y |
20 |
C10 |
C |
C |
C |
sing |
1.39 |
N |
Y |
21 |
C |
CL |
C |
CL |
sing |
1.74 |
N |
N |
22 |
C1 |
H1 |
C |
H |
sing |
1.08 |
N |
N |
23 |
C6 |
H2 |
C |
H |
sing |
1.08 |
N |
N |
24 |
C7 |
H3 |
C |
H |
sing |
1.08 |
N |
N |
25 |
N |
H4 |
N |
H |
sing |
0.97 |
N |
N |
26 |
C10 |
H5 |
C |
H |
sing |
1.08 |
N |
N |
27 |
C9 |
H6 |
C |
H |
sing |
1.08 |
N |
N |
P7M : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
P7M |
6q0v ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724325329708) |
Bound ligand
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1 |
1 |
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