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MH6 : Summary
Code ![](/pdbe/static/images/help.png)
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MH6
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One-letter code ![](/pdbe/static/images/help.png)
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S
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Molecule name ![](/pdbe/static/images/help.png)
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3-hydroxy-2-iminopropanoic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C3 H5 N O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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103.077 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(=[N@H])CO |
SMILES
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CACTVS |
3.370 |
OCC(=N)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
C(C(=N)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.370 |
OCC(=N)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
[H]/N=C(\CO)/C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MUHXUPVPXJXCGV-DUXPYHPUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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12 (7 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Amino Acid
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Type description ![](/pdbe/static/images/help.png)
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PEPTIDE LINKING
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Type code ![](/pdbe/static/images/help.png)
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ATOMP
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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SER
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Defined at ![](/pdbe/static/images/help.png)
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2008-03-11
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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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
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