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OD2 : Summary
Code ![](/pdbe/static/images/help.png)
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OD2
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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-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic 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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C15 H12 N2 O2 S3
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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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348.463 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 |
CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CSc1ccc(cc1)c2cc3c(s2)c(ncn3)SCC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CSc1ccc(cc1)c2cc3c(s2)c(ncn3)SCC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H12N2O2S3/c1-20-10-4-2-9(3-5-10)12-6-11-14(22-12)15(17-8-16-11)21-7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KJCQGDBVLKOAHP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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34 (22 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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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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2020-02-27
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-06
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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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OD2 : Atoms of Molecule
Total Number of Atoms: 34
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C |
C |
C1 |
N |
N |
N |
0 |
6.211 |
-1.542 |
0.001 |
2 |
O |
O |
O1 |
N |
N |
N |
0 |
5.74 |
-2.655 |
0.0 |
3 |
O1 |
O |
O2 |
N |
N |
N |
0 |
7.543 |
-1.378 |
-0.004 |
4 |
C1 |
C |
C2 |
N |
N |
N |
0 |
5.303 |
-0.34 |
0.002 |
5 |
S |
S |
S1 |
N |
N |
N |
0 |
3.578 |
-0.886 |
0.0 |
6 |
C2 |
C |
C3 |
N |
Y |
N |
0 |
2.762 |
0.675 |
0.001 |
7 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
3.463 |
1.804 |
0.002 |
8 |
C14 |
C |
C4 |
N |
Y |
N |
0 |
2.857 |
2.977 |
0.003 |
9 |
N |
N |
N2 |
N |
Y |
N |
0 |
1.553 |
3.097 |
0.003 |
10 |
C4 |
C |
C5 |
N |
Y |
N |
0 |
0.75 |
2.006 |
0.002 |
11 |
C5 |
C |
C6 |
N |
Y |
N |
0 |
-0.648 |
1.928 |
0.001 |
12 |
C6 |
C |
C7 |
N |
Y |
N |
0 |
-1.157 |
0.691 |
0.0 |
13 |
S1 |
S |
S2 |
N |
Y |
N |
0 |
0.128 |
-0.506 |
-0.001 |
14 |
C3 |
C |
C8 |
N |
Y |
N |
0 |
1.359 |
0.748 |
-0.005 |
15 |
C7 |
C |
C9 |
N |
Y |
N |
0 |
-2.601 |
0.375 |
0.0 |
16 |
C12 |
C |
C10 |
N |
Y |
N |
0 |
-3.543 |
1.406 |
-0.005 |
17 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-4.888 |
1.109 |
-0.005 |
18 |
C10 |
C |
C12 |
N |
Y |
N |
0 |
-5.309 |
-0.217 |
-0.001 |
19 |
S2 |
S |
S3 |
N |
N |
N |
0 |
-7.03 |
-0.594 |
-0.001 |
20 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-7.051 |
-2.408 |
0.006 |
21 |
C9 |
C |
C14 |
N |
Y |
N |
0 |
-4.373 |
-1.247 |
0.004 |
22 |
C8 |
C |
C15 |
N |
Y |
N |
0 |
-3.026 |
-0.955 |
-0.002 |
23 |
H1 |
H |
H1 |
N |
N |
N |
0 |
8.085 |
-2.179 |
-0.008 |
24 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.494 |
0.259 |
0.892 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
5.495 |
0.261 |
-0.888 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
3.46 |
3.873 |
0.005 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.274 |
2.809 |
0.002 |
28 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.217 |
2.436 |
-0.008 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.616 |
1.906 |
-0.009 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-6.54 |
-2.78 |
-0.882 |
31 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-6.542 |
-2.773 |
0.898 |
32 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-8.083 |
-2.759 |
0.006 |
33 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.702 |
-2.275 |
0.007 |
34 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.3 |
-1.755 |
-0.002 |
OD2 : Chemical Bonds
Total Number of Bonds: 36
OD2 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
OD2 |
6y6f ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724249298191) |
Bound ligand
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1 |
1 |
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