|
TAU : Summary
Code
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TAU
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One-letter code
|
X
|
Molecule name
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2-AMINOETHANESULFONIC ACID
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Systematic names
|
|
Formula
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C2 H7 N O3 S
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Formal charge
|
0
|
Molecular weight
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125.147 Da
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SMILES
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Type | Program | Version | Descriptor |
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 |
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wwPDB Information |
Atom count
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14 (7 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
|
2001-12-05
|
Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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|
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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
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