Chemical Components in the PDB

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T5G : Summary

Code

T5G

One-letter code

X

Molecule name

4-bromobenzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromobenzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 4-bromanylbenzenesulfonamide

Formula

C6 H6 Br N O2 S

Formal charge

0

Molecular weight

236.086 Da

SMILES

TypeProgramVersionDescriptor
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

InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

IUPAC InChI key

STYQHICBPYRHQK-UHFFFAOYSA-N
T5G

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

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 Bound ligand 1 1