Chemical Components in the PDB

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1PS : Summary

Code

1PS

One-letter code

X

Molecule name

3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE

Synonyms

1-(3-SULFOPROPYL) PYRIDINIUM
PPS

Systematic names

ProgramVersionName
ACDLabs 10.04 3-pyridinium-1-ylpropane-1-sulfonate
OpenEye OEToolkits 1.5.0 3-pyridin-1-ium-1-ylpropane-1-sulfonate

Formula

C8 H11 N O3 S

Formal charge

0

Molecular weight

201.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]S(=O)(=O)CCC[n+]1ccccc1
SMILES CACTVS 3.341 [O-][S](=O)(=O)CCC[n+]1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1cc[n+](cc1)CCCS(=O)(=O)[O-]
Canonical SMILES CACTVS 3.341 [O-][S](=O)(=O)CCC[n+]1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc[n+](cc1)CCCS(=O)(=O)[O-]

IUPAC InChI

InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

IUPAC InChI key

REEBJQTUIJTGAL-UHFFFAOYSA-N
1PS

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

2003-11-14

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned



1PS : 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 C1 C C1 N Y N 0 2.748 1.151 0.243
2 C2 C C2 N Y N 0 3.951 1.193 -0.436
3 C3 C C3 N Y N 0 2.751 -1.153 0.239
4 C4 C C4 N Y N 0 3.952 -1.189 -0.444
5 C5 C C5 N Y N 0 4.57 0.0030 -0.788
6 C6 C C6 N N N 0 0.913 -0.0050 1.274
7 C7 C C7 N N N 0 -0.24 -0.0010 0.268
8 C8 C C8 N N N 0 -1.573 -0.0040 1.02
9 H1 H H1 N N N 0 2.26 2.073 0.521
10 H2 H H2 N N N 0 4.404 2.14 -0.688
11 H3 H H3 N N N 0 2.263 -2.077 0.511
12 H4 H H4 N N N 0 4.405 -2.135 -0.703
13 H5 H H5 N N N 0 5.51 0.0050 -1.319
14 H61 H 1H6 N N N 0 0.849 0.883 1.903
15 H62 H 2H6 N N N 0 0.849 -0.897 1.896
16 H71 H 1H7 N N N 0 -0.176 -0.889 -0.361
17 H72 H 2H7 N N N 0 -0.176 0.891 -0.355
18 H81 H 1H8 N N N 0 -1.637 0.884 1.649
19 H82 H 2H8 N N N 0 -1.637 -0.896 1.642
20 N1 N N1 N Y N 1 2.189 -0.0020 0.554
21 O1 O O1 N N N -1 -4.205 -0.0020 0.546
22 O2 O O2 N N N 0 -2.851 -1.185 -1.011
23 O3 O O3 N N N 0 -2.851 1.193 -1.002
24 S1 S S1 N N N 0 -2.94 0.0010 -0.173



1PS : 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 N1 C1 N C sing 1.32 N Y
2 N1 C3 N C doub 1.32 N Y
3 N1 C6 N C sing 1.47 N N
4 C1 C2 C C doub 1.38 N Y
5 C1 H1 C H sing 1.08 N N
6 C2 C5 C C sing 1.39 N Y
7 C2 H2 C H sing 1.08 N N
8 C3 C4 C C sing 1.38 N Y
9 C3 H3 C H sing 1.08 N N
10 C4 C5 C C doub 1.39 N Y
11 C4 H4 C H sing 1.08 N N
12 C5 H5 C H sing 1.08 N N
13 C6 C7 C C sing 1.53 N N
14 C6 H61 C H sing 1.09 N N
15 C6 H62 C H sing 1.09 N N
16 C7 C8 C C sing 1.53 N N
17 C7 H71 C H sing 1.09 N N
18 C7 H72 C H sing 1.09 N N
19 C8 S1 C S sing 1.81 N N
20 C8 H81 C H sing 1.09 N N
21 C8 H82 C H sing 1.09 N N
22 S1 O1 S O sing 1.46 N N
23 S1 O2 S O doub 1.45 N N
24 S1 O3 S O doub 1.45 N N



1PS : Used in PDB Entries

Total Number of PDB Entries: 29
Ligand Code PDB Entry ID Type Total Distinct
1PS 1r4p Open in New Window Bound ligand 4 1
1PS 2ga4 Open in New Window Bound ligand 4 1
1PS 2rfq Open in New Window Bound ligand 13 1
1PS 3jyu Open in New Window Bound ligand 1 1
1PS 3ngq Open in New Window Bound ligand 1 1
1PS 4ap9 Open in New Window Bound ligand 6 1
1PS 4m1u Open in New Window Bound ligand 3 1
1PS 4p7u Open in New Window Bound ligand 1 1
1PS 4tvb Open in New Window Bound ligand 1 1
1PS 4ure Open in New Window Bound ligand 1 1
1PS 4urf Open in New Window Bound ligand 3 1
1PS 4xqc Open in New Window Bound ligand 2 1
1PS 4xqe Open in New Window Bound ligand 3 1
1PS 4xqg Open in New Window Bound ligand 4 1
1PS 4xr4 Open in New Window Bound ligand 4 1
1PS 4xrg Open in New Window Bound ligand 2 1
1PS 5ayk Open in New Window Bound ligand 1 1
1PS 5ayl Open in New Window Bound ligand 1 1
1PS 5e5u Open in New Window Bound ligand 4 1
1PS 5kij Open in New Window Bound ligand 1 1
1PS 5kk7 Open in New Window Bound ligand 2 1
1PS 5kkb Open in New Window Bound ligand 2 1
1PS 6g0c Open in New Window Bound ligand 1 1
1PS 6g1b Open in New Window Bound ligand 1 1
1PS 6jkz Open in New Window Bound ligand 2 1
1PS 6jl2 Open in New Window Bound ligand 7 1
1PS 6qfs Open in New Window Bound ligand 4 1
1PS 6s4d Open in New Window Bound ligand 3 1
1PS 6s6g Open in New Window Bound ligand 1 1