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A1AI7 : Summary
Code ![](/pdbe/static/images/help.png)
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A1AI7
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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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(3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
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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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C11 H15 N5 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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281.334 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 |
O=S1(=O)CCCC(CNc2ncnc3[NH]ncc32)C1 |
SMILES
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CACTVS |
3.385 |
O=[S]1(=O)CCC[CH](CNc2ncnc3[nH]ncc23)C1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1c2c([nH]n1)ncnc2NCC3CCCS(=O)(=O)C3 |
Canonical SMILES
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CACTVS |
3.385 |
O=[S]1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1c2c([nH]n1)ncnc2NC[C@@H]3CCCS(=O)(=O)C3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H15N5O2S/c17-19(18)3-1-2-8(6-19)4-12-10-9-5-15-16-11(9)14-7-13-10/h5,7-8H,1-4,6H2,(H2,12,13,14,15,16)/t8-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NIEGNBSQCXGIRB-QMMMGPOBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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34 (19 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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2024-04-01
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Last modified at ![](/pdbe/static/images/help.png)
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2024-05-10
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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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A1AI7 : 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 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-2.419 |
-1.744 |
-0.217 |
2 |
N3 |
N |
N2 |
N |
Y |
N |
0 |
-5.445 |
0.911 |
0.196 |
3 |
C4 |
C |
C1 |
N |
N |
N |
0 |
0.243 |
-0.898 |
-0.068 |
4 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-2.181 |
-0.454 |
-0.008 |
5 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-3.654 |
-2.207 |
-0.298 |
6 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
-4.576 |
-0.126 |
0.033 |
7 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
-3.427 |
1.803 |
0.35 |
8 |
C10 |
C |
C6 |
N |
N |
N |
0 |
2.73 |
-1.1 |
0.038 |
9 |
O1 |
O |
O1 |
N |
N |
N |
0 |
4.202 |
0.466 |
1.572 |
10 |
S |
S |
S1 |
N |
N |
N |
0 |
4.273 |
-0.179 |
0.308 |
11 |
O |
O |
O2 |
N |
N |
N |
0 |
5.37 |
-1.037 |
0.026 |
12 |
C3 |
C |
C7 |
S |
N |
N |
0 |
1.555 |
-0.121 |
0.063 |
13 |
C2 |
C |
C8 |
N |
N |
N |
0 |
1.675 |
0.868 |
-1.092 |
14 |
C1 |
C |
C9 |
N |
N |
N |
0 |
2.838 |
1.828 |
-0.86 |
15 |
C |
C |
C10 |
N |
N |
N |
0 |
4.167 |
1.082 |
-0.995 |
16 |
N |
N |
N3 |
N |
N |
N |
0 |
-0.887 |
0.023 |
0.075 |
17 |
C9 |
C |
C11 |
N |
Y |
N |
0 |
-3.28 |
0.417 |
0.127 |
18 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
-4.699 |
2.081 |
0.388 |
19 |
N2 |
N |
N5 |
N |
Y |
N |
0 |
-4.71 |
-1.435 |
-0.179 |
20 |
H |
H |
H1 |
N |
N |
N |
0 |
-6.412 |
0.85 |
0.181 |
21 |
H9 |
H |
H2 |
N |
N |
N |
0 |
0.201 |
-1.376 |
-1.047 |
22 |
H8 |
H |
H3 |
N |
N |
N |
0 |
0.193 |
-1.66 |
0.71 |
23 |
H11 |
H |
H4 |
N |
N |
N |
0 |
-3.8 |
-3.264 |
-0.469 |
24 |
H12 |
H |
H5 |
N |
N |
N |
0 |
-2.622 |
2.512 |
0.468 |
25 |
H14 |
H |
H6 |
N |
N |
N |
0 |
2.768 |
-1.6 |
-0.93 |
26 |
H13 |
H |
H7 |
N |
N |
N |
0 |
2.606 |
-1.842 |
0.827 |
27 |
H7 |
H |
H8 |
N |
N |
N |
0 |
1.558 |
0.425 |
1.007 |
28 |
H6 |
H |
H9 |
N |
N |
N |
0 |
1.842 |
0.319 |
-2.019 |
29 |
H5 |
H |
H10 |
N |
N |
N |
0 |
0.75 |
1.439 |
-1.175 |
30 |
H4 |
H |
H11 |
N |
N |
N |
0 |
2.797 |
2.631 |
-1.596 |
31 |
H3 |
H |
H12 |
N |
N |
N |
0 |
2.763 |
2.251 |
0.142 |
32 |
H2 |
H |
H13 |
N |
N |
N |
0 |
4.993 |
1.786 |
-0.889 |
33 |
H1 |
H |
H14 |
N |
N |
N |
0 |
4.218 |
0.602 |
-1.972 |
34 |
H10 |
H |
H15 |
N |
N |
N |
0 |
-0.727 |
0.967 |
0.228 |
A1AI7 : Chemical Bonds
Total Number of Bonds: 36
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O |
S |
O |
S |
doub |
1.42 |
N |
N |
2 |
S |
O1 |
S |
O |
doub |
1.42 |
N |
N |
3 |
S |
C |
S |
C |
sing |
1.82 |
N |
N |
4 |
C |
C1 |
C |
C |
sing |
1.53 |
N |
N |
5 |
C1 |
C2 |
C |
C |
sing |
1.53 |
N |
N |
6 |
C2 |
C3 |
C |
C |
sing |
1.53 |
N |
N |
7 |
C4 |
C3 |
C |
C |
sing |
1.53 |
N |
N |
8 |
N |
C4 |
N |
C |
sing |
1.46 |
N |
N |
9 |
C5 |
N |
C |
N |
sing |
1.38 |
N |
N |
10 |
C5 |
N1 |
C |
N |
doub |
1.33 |
N |
Y |
11 |
N1 |
C6 |
N |
C |
sing |
1.32 |
N |
Y |
12 |
C6 |
N2 |
C |
N |
doub |
1.31 |
N |
Y |
13 |
N2 |
C7 |
N |
C |
sing |
1.33 |
N |
Y |
14 |
C7 |
N3 |
C |
N |
sing |
1.36 |
N |
Y |
15 |
N3 |
N4 |
N |
N |
sing |
1.4 |
N |
Y |
16 |
N4 |
C8 |
N |
C |
doub |
1.3 |
N |
Y |
17 |
C8 |
C9 |
C |
C |
sing |
1.41 |
N |
Y |
18 |
C9 |
C5 |
C |
C |
sing |
1.41 |
N |
Y |
19 |
C7 |
C9 |
C |
C |
doub |
1.41 |
N |
Y |
20 |
C3 |
C10 |
C |
C |
sing |
1.53 |
N |
N |
21 |
C10 |
S |
C |
S |
sing |
1.82 |
N |
N |
22 |
N3 |
H |
N |
H |
sing |
0.97 |
N |
N |
23 |
C4 |
H9 |
C |
H |
sing |
1.09 |
N |
N |
24 |
C4 |
H8 |
C |
H |
sing |
1.09 |
N |
N |
25 |
C6 |
H11 |
C |
H |
sing |
1.08 |
N |
N |
26 |
C8 |
H12 |
C |
H |
sing |
1.08 |
N |
N |
27 |
C10 |
H14 |
C |
H |
sing |
1.09 |
N |
N |
28 |
C10 |
H13 |
C |
H |
sing |
1.09 |
N |
N |
29 |
C3 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
30 |
C2 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
31 |
C2 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
32 |
C1 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
33 |
C1 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
34 |
C |
H2 |
C |
H |
sing |
1.09 |
N |
N |
35 |
C |
H1 |
C |
H |
sing |
1.09 |
N |
N |
36 |
N |
H10 |
N |
H |
sing |
0.97 |
N |
N |
A1AI7 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
A1AI7 |
7gz0 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725601673202) |
Bound ligand
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1 |
1 |
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