 |
MH6 : Summary
Code 
|
MH6
|
One-letter code
|
S
|
Molecule name
|
3-hydroxy-2-iminopropanoic acid
|
Systematic names
|
|
Formula
|
C3 H5 N O3
|
Formal charge
|
0
|
Molecular weight
|
103.077 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(=[N@H])CO |
|
SMILES
|
CACTVS |
3.370 |
OCC(=N)C(O)=O |
|
SMILES
|
OpenEye OEToolkits |
1.7.0 |
C(C(=N)C(=O)O)O |
|
Canonical SMILES
|
CACTVS |
3.370 |
OCC(=N)C(O)=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
[H]/N=C(\CO)/C(=O)O |
|
IUPAC InChI | InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+ |
IUPAC InChI key | MUHXUPVPXJXCGV-DUXPYHPUSA-N |
|
wwPDB Information |
Atom count
|
12 (7 without Hydrogen)
|
Polymer type
|
Amino Acid
|
Type description
|
PEPTIDE LINKING
|
Type code
|
ATOMP
|
Is modified
|
Yes
|
Standard parent
|
SER
|
Defined at
|
2008-03-11
|
Last modified at
|
2023-11-03
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
MH6 : 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 |
N |
N |
N |
N |
N |
N |
0 |
0.513 |
1.51 |
0.0 |
| 2 |
CA |
C |
CA |
N |
N |
N |
0 |
0.233 |
0.26 |
0.0 |
| 3 |
C |
C |
C |
N |
N |
N |
0 |
-1.181 |
-0.183 |
0.0 |
| 4 |
CB |
C |
CB |
N |
N |
N |
0 |
1.343 |
-0.76 |
0.0 |
| 5 |
OG |
O |
OG |
N |
N |
Y |
0 |
2.605 |
-0.091 |
0.0 |
| 6 |
O |
O |
O |
N |
N |
Y |
0 |
-1.446 |
-1.368 |
0.0 |
| 7 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
-2.172 |
0.729 |
0.0 |
| 8 |
H |
H |
HN |
N |
N |
Y |
0 |
1.438 |
1.8 |
0.0 |
| 9 |
HB2 |
H |
HB2 |
N |
N |
N |
0 |
1.262 |
-1.384 |
0.89 |
| 10 |
HB3 |
H |
HB3 |
N |
N |
N |
0 |
1.262 |
-1.384 |
-0.89 |
| 11 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
-3.079 |
0.391 |
0.0 |
| 12 |
HG |
H |
HG |
N |
N |
Y |
0 |
3.366 |
-0.687 |
0.0 |
MH6 : 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 |
N |
CA |
N |
C |
doub |
1.28 |
N |
N |
| 2 |
CA |
C |
C |
C |
sing |
1.48 |
N |
N |
| 3 |
CA |
CB |
C |
C |
sing |
1.51 |
N |
N |
| 4 |
C |
O |
C |
O |
doub |
1.21 |
N |
N |
| 5 |
C |
OXT |
C |
O |
sing |
1.35 |
N |
N |
| 6 |
CB |
OG |
C |
O |
sing |
1.43 |
N |
N |
| 7 |
N |
H |
N |
H |
sing |
0.97 |
N |
N |
| 8 |
CB |
HB2 |
C |
H |
sing |
1.09 |
N |
N |
| 9 |
CB |
HB3 |
C |
H |
sing |
1.09 |
N |
N |
| 10 |
OXT |
HXT |
O |
H |
sing |
0.97 |
N |
N |
| 11 |
OG |
HG |
O |
H |
sing |
0.97 |
N |
N |
MH6 : Used in PDB Entries
Total Number of PDB Entries: 21
|
Protein Data Bank 
