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DTH : Summary
Code ![](/pdbe/static/images/help.png)
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DTH
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One-letter code ![](/pdbe/static/images/help.png)
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T
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Molecule name ![](/pdbe/static/images/help.png)
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D-THREONINE
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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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C4 H9 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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119.119 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 |
10.04 |
O=C(O)C(N)C(O)C |
SMILES
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CACTVS |
3.341 |
C[CH](O)[CH](N)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C(C(=O)O)N)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](O)[C@@H](N)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H]([C@H](C(=O)O)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AYFVYJQAPQTCCC-STHAYSLISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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17 (8 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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D-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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THR
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Defined at ![](/pdbe/static/images/help.png)
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1999-07-08
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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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DTH : Atoms of Molecule
Total Number of Atoms: 17
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 |
0.402 |
-1.692 |
-0.3 |
2 |
CA |
C |
CA |
R |
N |
N |
0 |
0.054 |
-0.31 |
-0.658 |
3 |
CB |
C |
CB |
S |
N |
N |
0 |
1.085 |
0.648 |
-0.058 |
4 |
CG2 |
C |
CG2 |
N |
N |
N |
0 |
2.473 |
0.313 |
-0.608 |
5 |
OG1 |
O |
OG1 |
N |
N |
N |
0 |
1.091 |
0.511 |
1.365 |
6 |
C |
C |
C |
N |
N |
N |
0 |
-1.313 |
0.02 |
-0.116 |
7 |
O |
O |
O |
N |
N |
N |
0 |
-1.781 |
-0.637 |
0.784 |
8 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
-2.011 |
1.043 |
-0.633 |
9 |
H |
H |
H |
N |
N |
N |
0 |
1.358 |
-1.834 |
-0.59 |
10 |
H2 |
H |
HN2 |
N |
N |
Y |
0 |
0.394 |
-1.741 |
0.708 |
11 |
HA |
H |
HA |
N |
N |
N |
0 |
0.049 |
-0.206 |
-1.743 |
12 |
HB |
H |
HB |
N |
N |
N |
0 |
0.827 |
1.673 |
-0.323 |
13 |
HG21 |
H |
HG21 |
N |
N |
N |
0 |
3.208 |
0.995 |
-0.18 |
14 |
HG22 |
H |
HG22 |
N |
N |
N |
0 |
2.731 |
-0.712 |
-0.342 |
15 |
HG23 |
H |
HG23 |
N |
N |
N |
0 |
2.469 |
0.417 |
-1.693 |
16 |
HG1 |
H |
HG1 |
N |
N |
N |
0 |
1.752 |
1.13 |
1.703 |
17 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
-2.889 |
1.254 |
-0.286 |
DTH : Chemical Bonds
Total Number of Bonds: 16
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
N |
CA |
N |
C |
sing |
1.47 |
N |
N |
2 |
N |
H |
N |
H |
sing |
1.01 |
N |
N |
3 |
N |
H2 |
N |
H |
sing |
1.01 |
N |
N |
4 |
CA |
CB |
C |
C |
sing |
1.53 |
N |
N |
5 |
CA |
C |
C |
C |
sing |
1.51 |
N |
N |
6 |
CA |
HA |
C |
H |
sing |
1.09 |
N |
N |
7 |
CB |
CG2 |
C |
C |
sing |
1.53 |
N |
N |
8 |
CB |
OG1 |
C |
O |
sing |
1.43 |
N |
N |
9 |
CB |
HB |
C |
H |
sing |
1.09 |
N |
N |
10 |
CG2 |
HG21 |
C |
H |
sing |
1.09 |
N |
N |
11 |
CG2 |
HG22 |
C |
H |
sing |
1.09 |
N |
N |
12 |
CG2 |
HG23 |
C |
H |
sing |
1.09 |
N |
N |
13 |
OG1 |
HG1 |
O |
H |
sing |
0.97 |
N |
N |
14 |
C |
O |
C |
O |
doub |
1.21 |
N |
N |
15 |
C |
OXT |
C |
O |
sing |
1.34 |
N |
N |
16 |
OXT |
HXT |
O |
H |
sing |
0.97 |
N |
N |
DTH : Used in PDB Entries
Total Number of PDB Entries: 118
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