|
3OH : Summary
Code
|
3OH
|
One-letter code
|
X
|
Molecule name
|
3-HYDROXY-PROPANOIC ACID
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Systematic names
|
|
Formula
|
C3 H6 O3
|
Formal charge
|
0
|
Molecular weight
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90.078 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CCO |
SMILES
|
CACTVS |
3.341 |
OCCC(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CO)C(=O)O |
Canonical SMILES
|
CACTVS |
3.341 |
OCCC(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CO)C(=O)O |
|
IUPAC InChI | InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) |
IUPAC InChI key | ALRHLSYJTWAHJZ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
12 (6 without Hydrogen)
|
Polymer type
|
Bound ligand
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Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
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Not Assigned
|
|
|
3OH : Atoms of Molecule
Total Number of Atoms: 12
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 |
0.011 |
0.0 |
-1.068 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
1.218 |
0.0 |
-1.132 |
3 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-0.72 |
0.0 |
-2.193 |
4 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.671 |
0.0 |
0.275 |
5 |
C3 |
C |
C3 |
N |
N |
N |
0 |
0.383 |
0.0 |
1.383 |
6 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-0.263 |
0.0 |
2.657 |
7 |
HO2 |
H |
HO2 |
N |
N |
N |
0 |
-0.282 |
0.0 |
-3.055 |
8 |
H21 |
H |
1H2 |
N |
N |
N |
0 |
-1.293 |
-0.89 |
0.366 |
9 |
H22 |
H |
2H2 |
N |
N |
N |
0 |
-1.293 |
0.89 |
0.366 |
10 |
H31 |
H |
1H3 |
N |
N |
N |
0 |
1.006 |
0.89 |
1.292 |
11 |
H32 |
H |
2H3 |
N |
N |
N |
0 |
1.006 |
-0.89 |
1.292 |
12 |
HO3 |
H |
HO3 |
N |
N |
N |
0 |
0.434 |
0.0 |
3.325 |
3OH : Chemical Bonds
Total Number of Bonds: 11
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C1 |
O1 |
C |
O |
doub |
1.21 |
N |
N |
2 |
C1 |
O2 |
C |
O |
sing |
1.34 |
N |
N |
3 |
C1 |
C2 |
C |
C |
sing |
1.51 |
N |
N |
4 |
O2 |
HO2 |
O |
H |
sing |
0.97 |
N |
N |
5 |
C2 |
C3 |
C |
C |
sing |
1.53 |
N |
N |
6 |
C2 |
H21 |
C |
H |
sing |
1.09 |
N |
N |
7 |
C2 |
H22 |
C |
H |
sing |
1.09 |
N |
N |
8 |
C3 |
O3 |
C |
O |
sing |
1.43 |
N |
N |
9 |
C3 |
H31 |
C |
H |
sing |
1.09 |
N |
N |
10 |
C3 |
H32 |
C |
H |
sing |
1.09 |
N |
N |
11 |
O3 |
HO3 |
O |
H |
sing |
0.97 |
N |
N |
3OH : Used in PDB Entries
Total Number of PDB Entries: 9
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