![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
A1AP2 : Summary
Code ![](/pdbe/static/images/help.png)
|
A1AP2
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
N-[(3S)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C9 H11 N3 O2 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
225.268 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(NC1CCC(=O)NC1)c1cscn1 |
SMILES
|
CACTVS |
3.385 |
O=C1CC[CH](CN1)NC(=O)c2cscn2 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1c(ncs1)C(=O)NC2CCC(=O)NC2 |
Canonical SMILES
|
CACTVS |
3.385 |
O=C1CC[C@@H](CN1)NC(=O)c2cscn2 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1c(ncs1)C(=O)N[C@H]2CCC(=O)NC2 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H11N3O2S/c13-8-2-1-6(3-10-8)12-9(14)7-4-15-5-11-7/h4-6H,1-3H2,(H,10,13)(H,12,14)/t6-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MTDCJLXPYPQTPX-LURJTMIESA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
26 (15 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2024-04-29
|
Last modified at ![](/pdbe/static/images/help.png)
|
2024-05-24
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
A1AP2 : Atoms of Molecule
Total Number of Atoms: 26
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
3.526 |
0.795 |
-0.865 |
2 |
C4 |
C |
C1 |
N |
N |
N |
0 |
4.301 |
0.052 |
-0.075 |
3 |
C5 |
C |
C2 |
N |
N |
N |
0 |
2.08 |
0.643 |
-0.97 |
4 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-2.254 |
0.094 |
0.087 |
5 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
-3.274 |
0.937 |
0.366 |
6 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
-3.919 |
-1.23 |
-0.551 |
7 |
N |
N |
N2 |
N |
N |
N |
0 |
0.126 |
-0.453 |
0.015 |
8 |
C |
C |
C6 |
N |
N |
N |
0 |
-0.84 |
0.436 |
0.316 |
9 |
O |
O |
O1 |
N |
N |
N |
0 |
-0.545 |
1.522 |
0.777 |
10 |
C1 |
C |
C7 |
S |
N |
N |
0 |
1.533 |
-0.112 |
0.242 |
11 |
C2 |
C |
C8 |
N |
N |
N |
0 |
2.349 |
-1.396 |
0.431 |
12 |
C3 |
C |
C9 |
N |
N |
N |
0 |
3.771 |
-1.013 |
0.842 |
13 |
N2 |
N |
N3 |
N |
Y |
N |
0 |
-2.649 |
-1.081 |
-0.41 |
14 |
O1 |
O |
O2 |
N |
N |
N |
0 |
5.498 |
0.246 |
-0.097 |
15 |
S |
S |
S1 |
N |
Y |
N |
0 |
-4.748 |
0.171 |
-0.037 |
16 |
H6 |
H |
H1 |
N |
N |
N |
0 |
3.95 |
1.484 |
-1.401 |
17 |
H8 |
H |
H2 |
N |
N |
N |
0 |
1.617 |
1.628 |
-1.02 |
18 |
H7 |
H |
H3 |
N |
N |
N |
0 |
1.841 |
0.085 |
-1.875 |
19 |
H9 |
H |
H4 |
N |
N |
N |
0 |
-3.173 |
1.93 |
0.777 |
20 |
H10 |
H |
H5 |
N |
N |
N |
0 |
-4.395 |
-2.119 |
-0.939 |
21 |
H |
H |
H6 |
N |
N |
N |
0 |
-0.109 |
-1.319 |
-0.353 |
22 |
H1 |
H |
H7 |
N |
N |
N |
0 |
1.621 |
0.511 |
1.132 |
23 |
H3 |
H |
H8 |
N |
N |
N |
0 |
1.894 |
-2.01 |
1.209 |
24 |
H2 |
H |
H9 |
N |
N |
N |
0 |
2.38 |
-1.953 |
-0.506 |
25 |
H5 |
H |
H10 |
N |
N |
N |
0 |
4.412 |
-1.893 |
0.791 |
26 |
H4 |
H |
H11 |
N |
N |
N |
0 |
3.763 |
-0.632 |
1.863 |
A1AP2 : Chemical Bonds
Total Number of Bonds: 27
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O |
C |
O |
C |
doub |
1.22 |
N |
N |
2 |
C |
N |
C |
N |
sing |
1.35 |
N |
N |
3 |
N |
C1 |
N |
C |
sing |
1.47 |
N |
N |
4 |
C1 |
C2 |
C |
C |
sing |
1.53 |
N |
N |
5 |
C2 |
C3 |
C |
C |
sing |
1.53 |
N |
N |
6 |
C3 |
C4 |
C |
C |
sing |
1.5 |
N |
N |
7 |
C4 |
O1 |
C |
O |
doub |
1.21 |
N |
N |
8 |
N1 |
C4 |
N |
C |
sing |
1.33 |
N |
N |
9 |
C5 |
N1 |
C |
N |
sing |
1.46 |
N |
N |
10 |
C1 |
C5 |
C |
C |
sing |
1.53 |
N |
N |
11 |
C6 |
C |
C |
C |
sing |
1.47 |
N |
N |
12 |
C6 |
C7 |
C |
C |
doub |
1.35 |
N |
Y |
13 |
C7 |
S |
C |
S |
sing |
1.71 |
N |
Y |
14 |
S |
C8 |
S |
C |
sing |
1.71 |
N |
Y |
15 |
C8 |
N2 |
C |
N |
doub |
1.29 |
N |
Y |
16 |
N2 |
C6 |
N |
C |
sing |
1.34 |
N |
Y |
17 |
N1 |
H6 |
N |
H |
sing |
0.97 |
N |
N |
18 |
C5 |
H8 |
C |
H |
sing |
1.09 |
N |
N |
19 |
C5 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
20 |
C7 |
H9 |
C |
H |
sing |
1.08 |
N |
N |
21 |
C8 |
H10 |
C |
H |
sing |
1.08 |
N |
N |
22 |
N |
H |
N |
H |
sing |
0.97 |
N |
N |
23 |
C1 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
24 |
C2 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
25 |
C2 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
26 |
C3 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
27 |
C3 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
A1AP2 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
A1AP2 |
7h6o ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725592660278) |
Bound ligand
|
1 |
1 |
|