Chemical Components in the PDB

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TAU : Summary

Code

TAU

One-letter code

X

Molecule name

2-AMINOETHANESULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-aminoethanesulfonic acid
OpenEye OEToolkits 1.5.0 2-aminoethanesulfonic acid

Formula

C2 H7 N O3 S

Formal charge

0

Molecular weight

125.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCN
SMILES CACTVS 3.341 NCC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CS(=O)(=O)O)N
Canonical SMILES CACTVS 3.341 NCC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CS(=O)(=O)O)N

IUPAC InChI

InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

IUPAC InChI key

XOAAWQZATWQOTB-UHFFFAOYSA-N
TAU

wwPDB Information

Atom count

14 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



TAU : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 0.13 0.388 1.911
2 C2 C C2 N N N 0 -0.16 -0.663 0.838
3 N1 N N1 N N N 0 -0.016 -0.215 3.242
4 S S S N N N 0 0.02 0.082 -0.804
5 O1 O O1 N N N 0 -1.023 1.007 -1.078
6 O2 O O2 N N N 0 -0.295 -1.071 -1.745
7 O3 O O3 N N N 0 1.38 0.368 -1.103
8 H1C1 H 1H1C N N N 0 -0.571 1.216 1.808
9 H1C2 H 2H1C N N N 0 1.148 0.759 1.79
10 H2C1 H 1H2C N N N 0 0.542 -1.49 0.941
11 H2C2 H 2H2C N N N 0 -1.178 -1.033 0.959
12 H1N1 H 1H1N N N N 0 0.183 0.51 3.913
13 H1N2 H 2H1N N N N 0 -0.991 -0.448 3.348
14 H2 H H2 N N N 0 -0.213 -0.727 -2.646



TAU : Chemical Bonds

Total Number of Bonds: 13
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.53 N N
2 C1 N1 C N sing 1.47 N N
3 C1 H1C1 C H sing 1.09 N N
4 C1 H1C2 C H sing 1.09 N N
5 C2 S C S sing 1.81 N N
6 C2 H2C1 C H sing 1.09 N N
7 C2 H2C2 C H sing 1.09 N N
8 N1 H1N1 N H sing 1.01 N N
9 N1 H1N2 N H sing 1.01 N N
10 S O1 S O doub 1.42 N N
11 S O2 S O sing 1.52 N N
12 S O3 S O doub 1.42 N N
13 O2 H2 O H sing 0.97 N N



TAU : Used in PDB Entries

Total Number of PDB Entries: 25
Ligand Code PDB Entry ID Type Total Distinct
TAU 1gqw Open in New Window Bound ligand 2 1
TAU 1gy9 Open in New Window Bound ligand 2 1
TAU 1os7 Open in New Window Bound ligand 3 1
TAU 1otj Open in New Window Bound ligand 3 1
TAU 2bjf Open in New Window Bound ligand 1 1
TAU 2bz1 Open in New Window Bound ligand 1 1
TAU 3uyw Open in New Window Bound ligand 2 1
TAU 3v39 Open in New Window Bound ligand 1 1
TAU 4fcf Open in New Window Bound ligand 1 1
TAU 4foq Open in New Window Bound ligand 1 1
TAU 4m8o Open in New Window Bound ligand 2 1
TAU 5avf Open in New Window Bound ligand 2 1
TAU 6edh Open in New Window Bound ligand 1 1
TAU 6j64 Open in New Window Bound ligand 1 1
TAU 6pls Open in New Window Bound ligand 5 1
TAU 6plt Open in New Window Bound ligand 5 1
TAU 6pm0 Open in New Window Bound ligand 5 1
TAU 6pm1 Open in New Window Bound ligand 5 1
TAU 6pm2 Open in New Window Bound ligand 5 1
TAU 6pm3 Open in New Window Bound ligand 5 1
TAU 6stl Open in New Window Bound ligand 2 1
TAU 6x6u Open in New Window Bound ligand 2 1
TAU 7svf Open in New Window Bound ligand 4 1
TAU 7svg Open in New Window Bound ligand 4 1
TAU 8pxh Open in New Window Bound ligand 2 1