![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
O8G : Summary
Code ![](/pdbe/static/images/help.png)
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O8G
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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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1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine
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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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C13 H14 N6 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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318.354 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 |
[N-]=[N+]=N\CC(=O)N3CCC(c1onc(n1)c2sccc2)CC3 |
SMILES
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CACTVS |
3.370 |
[N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-] |
Canonical SMILES
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CACTVS |
3.370 |
[N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-] |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H14N6O2S/c14-18-15-8-11(20)19-5-3-9(4-6-19)13-16-12(17-21-13)10-2-1-7-22-10/h1-2,7,9H,3-6,8H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RJFYHVFZGWNOBV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (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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2010-08-05
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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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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O8G : Atoms of Molecule
Total Number of Atoms: 36
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-0.92 |
-1.02 |
1.198 |
2 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-2.225 |
-1.788 |
0.965 |
3 |
N7 |
N |
N7 |
N |
N |
N |
0 |
-3.019 |
-1.075 |
-0.045 |
4 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-2.395 |
-0.754 |
-1.336 |
5 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-1.088 |
0.002 |
-1.078 |
6 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-0.203 |
-0.823 |
-0.14 |
7 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-4.295 |
-0.723 |
0.207 |
8 |
O17 |
O |
O17 |
N |
N |
N |
0 |
-4.799 |
-0.994 |
1.276 |
9 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-5.096 |
0.007 |
-0.84 |
10 |
N21 |
N |
N21 |
N |
Y |
N |
0 |
2.296 |
-0.542 |
-0.199 |
11 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
1.098 |
-0.098 |
0.09 |
12 |
O23 |
O |
O23 |
N |
Y |
N |
0 |
1.245 |
1.118 |
0.625 |
13 |
N24 |
N |
N24 |
N |
Y |
N |
0 |
2.42 |
1.414 |
0.67 |
14 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
3.147 |
0.44 |
0.179 |
15 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
4.62 |
0.419 |
0.06 |
16 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
5.447 |
1.41 |
0.45 |
17 |
C29 |
C |
C29 |
N |
Y |
N |
0 |
6.786 |
1.161 |
0.237 |
18 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
7.06 |
-0.023 |
-0.322 |
19 |
S33 |
S |
S33 |
N |
Y |
N |
0 |
5.566 |
-0.906 |
-0.605 |
20 |
N34 |
N |
N34 |
N |
N |
N |
0 |
-6.442 |
0.274 |
-0.327 |
21 |
H1A |
H |
H1A |
N |
N |
N |
0 |
-0.28 |
-1.587 |
1.873 |
22 |
N36 |
N |
N36 |
N |
N |
N |
1 |
-6.81 |
1.333 |
-0.237 |
23 |
N37 |
N |
N37 |
N |
N |
N |
-1 |
-7.178 |
2.391 |
-0.148 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.143 |
-0.048 |
1.638 |
25 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.0 |
-2.793 |
0.61 |
26 |
H4A |
H |
H4A |
N |
N |
N |
0 |
-2.787 |
-1.844 |
1.898 |
27 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.183 |
-1.676 |
-1.879 |
28 |
H8A |
H |
H8A |
N |
N |
N |
0 |
-3.069 |
-0.129 |
-1.923 |
29 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.567 |
0.162 |
-2.022 |
30 |
H11A |
H |
H11A |
N |
N |
N |
0 |
-1.309 |
0.964 |
-0.617 |
31 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-0.003 |
-1.795 |
-0.591 |
32 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-4.606 |
0.951 |
-1.081 |
33 |
H18A |
H |
H18A |
N |
N |
N |
0 |
-5.165 |
-0.606 |
-1.739 |
34 |
H27 |
H |
H27 |
N |
N |
N |
0 |
5.089 |
2.328 |
0.893 |
35 |
H29 |
H |
H29 |
N |
N |
N |
0 |
7.557 |
1.869 |
0.502 |
36 |
H31 |
H |
H31 |
N |
N |
N |
0 |
8.05 |
-0.383 |
-0.56 |
O8G : Chemical Bonds
Total Number of Bonds: 38
O8G : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
O8G |
3o8g ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723884610283) |
Bound ligand
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1 |
1 |
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