![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
VAD : Summary
Code ![](/pdbe/static/images/help.png)
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VAD
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One-letter code ![](/pdbe/static/images/help.png)
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V
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Molecule name ![](/pdbe/static/images/help.png)
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DEAMINOHYDROXYVALINE
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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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C5 H10 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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118.131 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(O)C(C)C |
SMILES
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CACTVS |
3.341 |
CC(C)[CH](O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)C(C(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)[C@@H](O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)[C@H](C(=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NGEWQZIDQIYUNV-SCSAIBSYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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18 (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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L-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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VAL
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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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VAD : Atoms of Molecule
Total Number of Atoms: 18
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CA |
C |
CA |
R |
N |
N |
0 |
-0.482 |
-0.436 |
0.101 |
2 |
CB |
C |
CB |
N |
N |
N |
0 |
0.23 |
0.38 |
1.18 |
3 |
CG1 |
C |
CG1 |
N |
N |
N |
0 |
-0.323 |
0.002 |
2.555 |
4 |
CG2 |
C |
CG2 |
N |
N |
N |
0 |
1.731 |
0.083 |
1.135 |
5 |
C |
C |
C |
N |
N |
N |
0 |
0.062 |
-0.064 |
-1.253 |
6 |
O |
O |
O |
N |
N |
N |
0 |
-0.672 |
0.391 |
-2.096 |
7 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
1.366 |
-0.238 |
-1.523 |
8 |
OE |
O |
OE |
N |
N |
N |
0 |
-1.884 |
-0.159 |
0.142 |
9 |
HA |
H |
HA |
N |
N |
N |
0 |
-0.316 |
-1.498 |
0.28 |
10 |
HB |
H |
HB |
N |
N |
N |
0 |
0.065 |
1.442 |
1.001 |
11 |
HG11 |
H |
1HG1 |
N |
N |
N |
0 |
0.185 |
0.584 |
3.324 |
12 |
HG12 |
H |
2HG1 |
N |
N |
N |
0 |
-1.391 |
0.213 |
2.587 |
13 |
HG13 |
H |
3HG1 |
N |
N |
N |
0 |
-0.157 |
-1.06 |
2.734 |
14 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
1.716 |
0.0 |
-2.392 |
15 |
HG21 |
H |
1HG2 |
N |
N |
N |
0 |
1.897 |
-0.978 |
1.314 |
16 |
HG22 |
H |
2HG2 |
N |
N |
N |
0 |
2.125 |
0.353 |
0.155 |
17 |
HG23 |
H |
3HG2 |
N |
N |
N |
0 |
2.239 |
0.665 |
1.904 |
18 |
HOE |
H |
HOE |
N |
N |
Y |
0 |
-1.986 |
0.788 |
-0.02 |
VAD : Chemical Bonds
Total Number of Bonds: 17
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
CA |
CB |
C |
C |
sing |
1.53 |
N |
N |
2 |
CA |
C |
C |
C |
sing |
1.51 |
N |
N |
3 |
CA |
OE |
C |
O |
sing |
1.43 |
N |
N |
4 |
CA |
HA |
C |
H |
sing |
1.09 |
N |
N |
5 |
CB |
CG1 |
C |
C |
sing |
1.53 |
N |
N |
6 |
CB |
CG2 |
C |
C |
sing |
1.53 |
N |
N |
7 |
CB |
HB |
C |
H |
sing |
1.09 |
N |
N |
8 |
CG1 |
HG11 |
C |
H |
sing |
1.09 |
N |
N |
9 |
CG1 |
HG12 |
C |
H |
sing |
1.09 |
N |
N |
10 |
CG1 |
HG13 |
C |
H |
sing |
1.09 |
N |
N |
11 |
CG2 |
HG21 |
C |
H |
sing |
1.09 |
N |
N |
12 |
CG2 |
HG22 |
C |
H |
sing |
1.09 |
N |
N |
13 |
CG2 |
HG23 |
C |
H |
sing |
1.09 |
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 |
17 |
OE |
HOE |
O |
H |
sing |
0.97 |
N |
N |
VAD : Used in PDB Entries
Total Number of PDB Entries: 5
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
VAD |
1cwo ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1720830905919) |
Polymer component
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1 |
1 |
VAD |
6ecd ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1720830905919) |
Polymer component
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1 |
1 |
VAD |
6ece ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1720830905919) |
Polymer component
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6 |
3 |
VAD |
6ecf ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1720830905919) |
Polymer component
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18 |
3 |
VAD |
8jdp ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1720830905919) |
Bound ligand
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1 |
1 |
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