 |
HOH : Summary
Code 
|
HOH
|
One-letter code
|
X
|
Molecule name
|
WATER
|
Systematic names
|
|
Formula
|
H2 O
|
Formal charge
|
0
|
Molecular weight
|
18.015 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
O |
|
SMILES
|
CACTVS |
3.341 |
O |
|
SMILES
|
OpenEye OEToolkits |
1.5.0 |
O |
|
Canonical SMILES
|
CACTVS |
3.341 |
O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
O |
|
IUPAC InChI | InChI=1S/H2O/h1H2 |
IUPAC InChI key | XLYOFNOQVPJJNP-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
3 (1 without Hydrogen)
|
Polymer type
|
Water
|
Type description
|
NON-POLYMER
|
Type code
|
HETAS
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
HOH : Atoms of Molecule
Total Number of Atoms: 3
| Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
| 1 |
O |
O |
O |
N |
N |
N |
0 |
-0.064 |
0.0 |
0.0 |
| 2 |
H1 |
H |
1H |
N |
N |
N |
0 |
0.512 |
0.0 |
-0.776 |
| 3 |
H2 |
H |
2H |
N |
N |
N |
0 |
0.512 |
0.0 |
0.776 |
HOH : Chemical Bonds
Total Number of Bonds: 2
| Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
| 1 |
O |
H1 |
O |
H |
sing |
0.97 |
N |
N |
| 2 |
O |
H2 |
O |
H |
sing |
0.97 |
N |
N |
HOH : Used in PDB Entries
Total Number of PDB Entries: 2
| Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
| HOH |
2q44  |
Bound ligand
|
124 |
124 |
| HOH |
2q4o |
Bound ligand
|
225 |
117 |
|
Protein Data Bank 
