Chemical Components in the PDB

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JAT : Summary

Code

JAT

One-letter code

X

Molecule name

4-(2-azanylethyl)benzenesulfonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(2-azanylethyl)benzenesulfonic acid

Formula

C8 H11 N O3 S

Formal charge

0

Molecular weight

201.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCc1ccc(cc1)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCN)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 NCCc1ccc(cc1)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCN)S(=O)(=O)O

IUPAC InChI

InChI=1S/C8H11NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

IUPAC InChI key

RYBFWJVHZIKGQJ-UHFFFAOYSA-N
JAT

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-13

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned



JAT : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C1 N N N 0 3.38 0.01 0.654
2 C01 C C2 N Y N 0 1.883 0.007 0.478
3 C02 C C3 N Y N 0 1.194 1.203 0.397
4 C03 C C4 N Y N 0 -0.179 1.199 0.236
5 C04 C C5 N Y N 0 -0.863 0.001 0.154
6 C05 C C6 N Y N 0 -0.173 -1.195 0.234
7 C06 C C7 N Y N 0 1.2 -1.192 0.39
8 C12 C C8 N N N 0 4.055 0.02 -0.718
9 N13 N N1 N N N 0 5.514 0.023 -0.546
10 O08 O O1 N N N 0 -3.071 -1.255 0.442
11 O09 O O2 N N N 0 -3.078 1.245 0.445
12 O10 O O3 N N N 0 -2.891 -0.002 -1.547
13 S07 S S1 N N N 0 -2.613 -0.003 -0.051
14 H1 H H1 N N N 0 3.678 0.899 1.212
15 H2 H H2 N N N 0 3.683 -0.882 1.202
16 H3 H H3 N N N 0 1.728 2.139 0.461
17 H4 H H4 N N N 0 -0.718 2.134 0.174
18 H5 H H5 N N N 0 -0.707 -2.131 0.17
19 H6 H H6 N N N 0 1.739 -2.126 0.449
20 H7 H H7 N N N 0 3.757 -0.868 -1.276
21 H8 H H8 N N N 0 3.752 0.912 -1.266
22 H9 H H9 N N N 0 5.814 -0.76 0.014
23 H10 H H10 N N N 0 5.984 0.029 -1.439
24 H11 H H11 N N N 0 -3.832 -0.004 -1.772



JAT : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O09 S07 O S doub 1.42 N N
2 C03 C02 C C doub 1.38 N Y
3 C03 C04 C C sing 1.38 N Y
4 C02 C01 C C sing 1.38 N Y
5 S07 C04 S C sing 1.76 N N
6 S07 O08 S O doub 1.42 N N
7 S07 O10 S O sing 1.52 N N
8 C04 C05 C C doub 1.38 N Y
9 C01 C11 C C sing 1.51 N N
10 C01 C06 C C doub 1.38 N Y
11 C11 C12 C C sing 1.53 N N
12 C05 C06 C C sing 1.38 N Y
13 C12 N13 C N sing 1.47 N N
14 C11 H1 C H sing 1.09 N N
15 C11 H2 C H sing 1.09 N N
16 C02 H3 C H sing 1.08 N N
17 C03 H4 C H sing 1.08 N N
18 C05 H5 C H sing 1.08 N N
19 C06 H6 C H sing 1.08 N N
20 C12 H7 C H sing 1.09 N N
21 C12 H8 C H sing 1.09 N N
22 N13 H9 N H sing 1.01 N N
23 N13 H10 N H sing 1.01 N N
24 O10 H11 O H sing 0.97 N N



JAT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JAT 6qoy Open in New Window Bound ligand 3 1