Chemical Components in the PDB

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P7M : Summary

Code

P7M

One-letter code

X

Molecule name

N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide
OpenEye OEToolkits 2.0.7 ~{N}-(5-bromanylthiophen-2-yl)sulfonyl-2,4-bis(chloranyl)benzamide

Formula

C11 H6 Br Cl2 N O3 S2

Formal charge

0

Molecular weight

415.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(Cl)ccc(c1Cl)C(=O)NS(c2sc(cc2)Br)(=O)=O
SMILES CACTVS 3.385 Clc1ccc(c(Cl)c1)C(=O)N[S](=O)(=O)c2sc(Br)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)Cl)C(=O)NS(=O)(=O)c2ccc(s2)Br
Canonical SMILES CACTVS 3.385 Clc1ccc(c(Cl)c1)C(=O)N[S](=O)(=O)c2sc(Br)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)Cl)C(=O)NS(=O)(=O)c2ccc(s2)Br

IUPAC InChI

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

WWONFUQGBVOKOF-UHFFFAOYSA-N
P7M

wwPDB Information

Atom count

26 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-05

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



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 Bound ligand 1 1