Chemical Components in the PDB

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4JC : Summary

Code

4JC

One-letter code

X

Molecule name

4-ethylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-ethylbenzenesulfonamide
OpenEye OEToolkits 1.9.2 4-ethylbenzenesulfonamide

Formula

C8 H11 N O2 S

Formal charge

0

Molecular weight

185.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(N)(=O)c1ccc(cc1)CC
SMILES CACTVS 3.385 CCc1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CCc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)

IUPAC InChI key

MLTGAVXHWSDGIS-UHFFFAOYSA-N
4JC

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-23

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned



4JC : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 2.504 -1.249 0.762
2 S S S1 N N N 0 2.166 0.001 0.177
3 O O O2 N N N 0 2.503 1.251 0.764
4 N N N1 N N N 0 2.832 0.003 -1.339
5 C5 C C1 N Y N 0 0.416 0.0 -0.023
6 C4 C C2 N Y N 0 -0.271 -1.197 -0.102
7 C3 C C3 N Y N 0 -1.644 -1.198 -0.259
8 C6 C C4 N Y N 0 -0.273 1.197 -0.094
9 C2 C C6 N Y N 0 -2.331 -0.001 -0.337
10 C7 C C5 N Y N 0 -1.646 1.196 -0.251
11 C1 C C7 N N N 0 -3.828 -0.002 -0.508
12 C C C8 N N N 0 -4.499 -0.003 0.867
13 H1 H H1 N N N 0 3.412 -0.724 -1.615
14 H2 H H2 N N N 0 2.642 0.73 -1.952
15 H3 H H3 N N N 0 0.267 -2.132 -0.041
16 H4 H H4 N N N 0 -2.18 -2.134 -0.321
17 H5 H H5 N N N 0 0.263 2.133 -0.028
18 H6 H H6 N N N 0 -2.184 2.131 -0.306
19 H7 H H7 N N N 0 -4.131 0.888 -1.06
20 H8 H H8 N N N 0 -4.13 -0.892 -1.061
21 H9 H H9 N N N 0 -4.196 -0.893 1.418
22 H10 H H10 N N N 0 -4.198 0.887 1.419
23 H11 H H11 N N N 0 -5.582 -0.004 0.742



4JC : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.53 N N
2 C1 C2 C C sing 1.51 N N
3 C2 C3 C C doub 1.38 N Y
4 C2 C7 C C sing 1.38 N Y
5 C3 C4 C C sing 1.38 N Y
6 C7 C6 C C doub 1.38 N Y
7 C4 C5 C C doub 1.38 N Y
8 C6 C5 C C sing 1.38 N Y
9 C5 S C S sing 1.76 N N
10 O S O S doub 1.42 N N
11 S O1 S O doub 1.42 N N
12 S N S N sing 1.66 N N
13 N H1 N H sing 0.97 N N
14 N H2 N H sing 0.97 N N
15 C4 H3 C H sing 1.08 N N
16 C3 H4 C H sing 1.08 N N
17 C6 H5 C H sing 1.08 N N
18 C7 H6 C H sing 1.08 N N
19 C1 H7 C H sing 1.09 N N
20 C1 H8 C H sing 1.09 N N
21 C H9 C H sing 1.09 N N
22 C H10 C H sing 1.09 N N
23 C H11 C H sing 1.09 N N



4JC : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
4JC 4yxo Open in New Window Bound ligand 2 1
4JC 6hqx Open in New Window Bound ligand 2 1
4JC 7bka Open in New Window Bound ligand 5 1