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A1AJJ : Summary
Code ![](/pdbe/static/images/help.png)
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A1AJJ
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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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5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
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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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C20 H16 F N5 O3 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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425.436 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 |
Fc1ccccc1NS(=O)(=O)c1cc(c(C)cc1)C(=O)Nc1cc2cn[NH]c2nc1 |
SMILES
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CACTVS |
3.385 |
Cc1ccc(cc1C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccccc4F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1C(=O)Nc2cc3cn[nH]c3nc2)S(=O)(=O)Nc4ccccc4F |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc(cc1C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccccc4F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1C(=O)Nc2cc3cn[nH]c3nc2)S(=O)(=O)Nc4ccccc4F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H16FN5O3S/c1-12-6-7-15(30(28,29)26-18-5-3-2-4-17(18)21)9-16(12)20(27)24-14-8-13-10-23-25-19(13)22-11-14/h2-11,26H,1H3,(H,24,27)(H,22,23,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UAVUILPKGNHMHK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (30 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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2024-04-03
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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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A1AJJ : Atoms of Molecule
Total Number of Atoms: 46
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 |
-2.231 |
0.429 |
-0.391 |
2 |
N3 |
N |
N2 |
N |
Y |
N |
0 |
-7.596 |
0.775 |
0.711 |
3 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
1.911 |
0.1 |
-1.208 |
4 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
4.334 |
0.55 |
0.903 |
5 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
5.188 |
-0.156 |
0.067 |
6 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
5.944 |
-1.196 |
0.572 |
7 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
5.853 |
-1.535 |
1.909 |
8 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
4.248 |
0.212 |
2.25 |
9 |
C13 |
C |
C7 |
N |
N |
N |
0 |
-1.694 |
-0.783 |
-0.634 |
10 |
C15 |
C |
C8 |
N |
Y |
N |
0 |
-4.307 |
1.669 |
-0.559 |
11 |
C17 |
C |
C9 |
N |
Y |
N |
0 |
-6.656 |
-1.074 |
1.485 |
12 |
O2 |
O |
O1 |
N |
N |
N |
0 |
-2.391 |
-1.778 |
-0.584 |
13 |
C14 |
C |
C10 |
N |
Y |
N |
0 |
-3.601 |
0.548 |
-0.126 |
14 |
C19 |
C |
C11 |
N |
Y |
N |
0 |
-4.268 |
-0.448 |
0.57 |
15 |
C18 |
C |
C12 |
N |
Y |
N |
0 |
-5.637 |
-0.28 |
0.808 |
16 |
N4 |
N |
N3 |
N |
Y |
N |
0 |
-7.783 |
-0.426 |
1.401 |
17 |
C16 |
C |
C13 |
N |
Y |
N |
0 |
-6.282 |
0.881 |
0.338 |
18 |
N2 |
N |
N4 |
N |
Y |
N |
0 |
-5.594 |
1.803 |
-0.323 |
19 |
C12 |
C |
C14 |
N |
Y |
N |
0 |
-0.257 |
-0.903 |
-0.96 |
20 |
C1 |
C |
C15 |
N |
Y |
N |
0 |
0.277 |
-2.139 |
-1.329 |
21 |
C |
C |
C16 |
N |
N |
N |
0 |
-0.61 |
-3.356 |
-1.395 |
22 |
C11 |
C |
C17 |
N |
Y |
N |
0 |
0.571 |
0.219 |
-0.902 |
23 |
C3 |
C |
C18 |
N |
Y |
N |
0 |
2.434 |
-1.128 |
-1.573 |
24 |
C2 |
C |
C19 |
N |
Y |
N |
0 |
1.619 |
-2.244 |
-1.632 |
25 |
S |
S |
S1 |
N |
N |
N |
0 |
2.957 |
1.516 |
-1.142 |
26 |
O |
O |
O2 |
N |
N |
N |
0 |
4.059 |
1.242 |
-1.996 |
27 |
O1 |
O |
O3 |
N |
N |
N |
0 |
2.112 |
2.647 |
-1.302 |
28 |
N |
N |
N5 |
N |
N |
N |
0 |
3.568 |
1.604 |
0.395 |
29 |
F |
F |
F1 |
N |
N |
N |
0 |
3.423 |
0.9 |
3.069 |
30 |
C9 |
C |
C20 |
N |
Y |
N |
0 |
5.004 |
-0.834 |
2.747 |
31 |
H12 |
H |
H1 |
N |
N |
N |
0 |
-1.668 |
1.219 |
-0.397 |
32 |
H |
H |
H2 |
N |
N |
N |
0 |
-8.288 |
1.428 |
0.521 |
33 |
H7 |
H |
H3 |
N |
N |
N |
0 |
5.26 |
0.107 |
-0.978 |
34 |
H8 |
H |
H4 |
N |
N |
N |
0 |
6.607 |
-1.746 |
-0.079 |
35 |
H9 |
H |
H5 |
N |
N |
N |
0 |
6.445 |
-2.348 |
2.301 |
36 |
H13 |
H |
H6 |
N |
N |
N |
0 |
-3.786 |
2.444 |
-1.101 |
37 |
H14 |
H |
H7 |
N |
N |
N |
0 |
-6.505 |
-2.03 |
1.964 |
38 |
H15 |
H |
H8 |
N |
N |
N |
0 |
-3.747 |
-1.328 |
0.917 |
39 |
H2 |
H |
H9 |
N |
N |
N |
0 |
-0.706 |
-3.789 |
-0.4 |
40 |
H1 |
H |
H10 |
N |
N |
N |
0 |
-1.594 |
-3.068 |
-1.763 |
41 |
H3 |
H |
H11 |
N |
N |
N |
0 |
-0.17 |
-4.09 |
-2.07 |
42 |
H11 |
H |
H12 |
N |
N |
N |
0 |
0.164 |
1.178 |
-0.617 |
43 |
H5 |
H |
H13 |
N |
N |
N |
0 |
3.484 |
-1.215 |
-1.811 |
44 |
H4 |
H |
H14 |
N |
N |
N |
0 |
2.033 |
-3.2 |
-1.917 |
45 |
H6 |
H |
H15 |
N |
N |
N |
0 |
3.394 |
2.385 |
0.942 |
46 |
H10 |
H |
H16 |
N |
N |
N |
0 |
4.934 |
-1.101 |
3.791 |
A1AJJ : Chemical Bonds
Total Number of Bonds: 49
A1AJJ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
A1AJJ |
7gz4 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725597709906) |
Bound ligand
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1 |
1 |
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