![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
6V9 : Summary
Code ![](/pdbe/static/images/help.png)
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6V9
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-methyl-1,3-thiazole-5-carboxylic 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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C5 H5 N O2 S
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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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143.164 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1sc(cn1)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.5 |
Cc1ncc(s1)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1sc(cn1)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
Cc1ncc(s1)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QCXCIYPOMMIBHO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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14 (9 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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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2016-07-04
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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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6V9 : Atoms of Molecule
Total Number of Atoms: 14
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-1.922 |
-0.097 |
-0.002 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-3.393 |
0.231 |
-0.002 |
3 |
C |
C |
C4 |
N |
N |
N |
0 |
1.992 |
-0.046 |
-0.001 |
4 |
O |
O |
O1 |
N |
N |
N |
0 |
2.723 |
-1.018 |
-0.002 |
5 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
0.538 |
-0.223 |
-0.001 |
6 |
S |
S |
S |
N |
Y |
N |
0 |
-0.666 |
1.064 |
0.001 |
7 |
N |
N |
N1 |
N |
Y |
N |
0 |
-1.434 |
-1.295 |
0.002 |
8 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
-0.13 |
-1.416 |
0.002 |
9 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.747 |
0.312 |
-1.029 |
10 |
H6 |
H |
H2 |
N |
N |
N |
0 |
-3.941 |
-0.56 |
0.511 |
11 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.554 |
1.178 |
0.513 |
12 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.372 |
-2.372 |
0.005 |
13 |
OXT |
O |
O2 |
N |
N |
Y |
0 |
2.521 |
1.195 |
0.001 |
14 |
HXT |
H |
H4 |
N |
N |
Y |
0 |
3.485 |
1.262 |
0.001 |
6V9 : Chemical Bonds
Total Number of Bonds: 14
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
N |
C21 |
N |
C |
sing |
1.31 |
N |
Y |
2 |
N |
C1 |
N |
C |
doub |
1.29 |
N |
Y |
3 |
C21 |
C3 |
C |
C |
doub |
1.37 |
N |
Y |
4 |
C1 |
C2 |
C |
C |
sing |
1.51 |
N |
N |
5 |
C1 |
S |
C |
S |
sing |
1.71 |
N |
Y |
6 |
C3 |
C |
C |
C |
sing |
1.46 |
N |
N |
7 |
C3 |
S |
C |
S |
sing |
1.76 |
N |
Y |
8 |
C |
O |
C |
O |
doub |
1.22 |
N |
N |
9 |
C2 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
10 |
C2 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
11 |
C2 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
12 |
C21 |
H5 |
C |
H |
sing |
1.08 |
N |
N |
13 |
C |
OXT |
C |
O |
sing |
1.35 |
N |
N |
14 |
OXT |
HXT |
O |
H |
sing |
0.97 |
N |
N |
6V9 : Used in PDB Entries
Total Number of PDB Entries: 5
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
6V9 |
5ley ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725595350694) |
Polymer component
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2 |
1 |
6V9 |
5lez ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725595350694) |
Polymer component
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4 |
1 |
6V9 |
5m32 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725595350694) |
Polymer component
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2 |
1 |
6V9 |
5ru4 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725595350694) |
Bound ligand
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1 |
1 |
6V9 |
6m2t ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725595350694) |
Bound ligand
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4 |
1 |
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