 |
GZO : Summary
Code 
|
GZO
|
One-letter code 
|
X
|
Molecule name 
|
methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate
|
Systematic names 
|
|
Formula 
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C20 H19 F N8 O2
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Formal charge 
|
0
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Molecular weight 
|
422.416 Da
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SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC |
Canonical SMILES
|
CACTVS |
3.385 |
COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC |
|
IUPAC InChI  | InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) |
IUPAC InChI key  | WXXSNCNJFUAIDG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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50 (31 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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non-polymer
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Type code 
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HETAIN
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Is modified 
|
No
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Standard parent 
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Not Assigned
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Defined at 
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2020-10-15
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Last modified at 
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2021-08-06
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Status 
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Released
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Obsoleted 
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Not Assigned
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GZO : Atoms of Molecule
Total Number of Atoms: 50
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C12 |
C |
C1 |
N |
Y |
N |
0 |
-1.334 |
-1.814 |
-0.163 |
2 |
C13 |
C |
C2 |
N |
Y |
N |
0 |
-2.663 |
-1.639 |
-0.59 |
3 |
C14 |
C |
C3 |
N |
N |
N |
0 |
-3.982 |
0.261 |
-1.586 |
4 |
C15 |
C |
C4 |
N |
Y |
N |
0 |
-0.651 |
-0.537 |
-0.397 |
5 |
C16 |
C |
C5 |
N |
Y |
N |
0 |
-4.76 |
0.903 |
-0.467 |
6 |
C17 |
C |
C6 |
N |
Y |
N |
0 |
0.768 |
-0.236 |
-0.104 |
7 |
C18 |
C |
C7 |
N |
Y |
N |
0 |
-0.939 |
-3.047 |
0.362 |
8 |
C19 |
C |
C8 |
N |
Y |
N |
0 |
3.347 |
0.312 |
0.429 |
9 |
C20 |
C |
C9 |
N |
Y |
N |
0 |
-1.874 |
-4.047 |
0.439 |
10 |
C21 |
C |
C10 |
N |
Y |
N |
0 |
-4.453 |
2.191 |
-0.06 |
11 |
C22 |
C |
C11 |
N |
Y |
N |
0 |
-5.785 |
0.211 |
0.149 |
12 |
C23 |
C |
C12 |
N |
Y |
N |
0 |
2.814 |
-0.952 |
0.695 |
13 |
C24 |
C |
C13 |
N |
Y |
N |
0 |
2.509 |
1.283 |
-0.125 |
14 |
C25 |
C |
C14 |
N |
Y |
N |
0 |
-3.169 |
-3.81 |
0.001 |
15 |
C26 |
C |
C15 |
N |
Y |
N |
0 |
-5.169 |
2.78 |
0.968 |
16 |
C27 |
C |
C16 |
N |
Y |
N |
0 |
-6.503 |
0.803 |
1.171 |
17 |
C28 |
C |
C17 |
N |
Y |
N |
0 |
-6.189 |
2.083 |
1.587 |
18 |
C29 |
C |
C18 |
N |
N |
N |
0 |
5.067 |
1.132 |
2.026 |
19 |
C30 |
C |
C19 |
N |
N |
N |
0 |
5.639 |
0.387 |
-0.222 |
20 |
C31 |
C |
C20 |
N |
N |
N |
0 |
7.894 |
0.408 |
-1.005 |
21 |
F01 |
F |
F1 |
N |
N |
N |
0 |
-3.455 |
2.871 |
-0.665 |
22 |
N04 |
N |
N1 |
N |
Y |
N |
0 |
-2.766 |
-0.352 |
-1.046 |
23 |
N05 |
N |
N2 |
N |
Y |
N |
0 |
-1.529 |
0.288 |
-0.915 |
24 |
N06 |
N |
N3 |
N |
Y |
N |
0 |
-3.525 |
-2.645 |
-0.495 |
25 |
N07 |
N |
N4 |
N |
Y |
N |
0 |
1.535 |
-1.184 |
0.418 |
26 |
N08 |
N |
N5 |
N |
Y |
N |
0 |
1.24 |
0.974 |
-0.374 |
27 |
N09 |
N |
N6 |
N |
N |
N |
0 |
4.693 |
0.6 |
0.713 |
28 |
N10 |
N |
N7 |
N |
N |
N |
0 |
3.608 |
-1.949 |
1.245 |
29 |
N11 |
N |
N8 |
N |
N |
N |
0 |
2.993 |
2.554 |
-0.406 |
30 |
O02 |
O |
O1 |
N |
N |
N |
0 |
6.929 |
0.663 |
0.05 |
31 |
O03 |
O |
O2 |
N |
N |
N |
0 |
5.329 |
-0.055 |
-1.311 |
32 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-4.594 |
-0.506 |
-2.061 |
33 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.712 |
1.018 |
-2.322 |
34 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.075 |
-3.209 |
0.697 |
35 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.605 |
-5.012 |
0.843 |
36 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-6.025 |
-0.793 |
-0.169 |
37 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.901 |
-4.602 |
0.064 |
38 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.93 |
3.784 |
1.287 |
39 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-7.301 |
0.259 |
1.655 |
40 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-6.751 |
2.544 |
2.385 |
41 |
H10 |
H |
H10 |
N |
N |
N |
0 |
5.29 |
0.307 |
2.702 |
42 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.947 |
1.767 |
1.923 |
43 |
H12 |
H |
H12 |
N |
N |
N |
0 |
4.241 |
1.719 |
2.429 |
44 |
H13 |
H |
H13 |
N |
N |
N |
0 |
7.871 |
-0.648 |
-1.271 |
45 |
H14 |
H |
H14 |
N |
N |
N |
0 |
7.644 |
1.009 |
-1.879 |
46 |
H15 |
H |
H15 |
N |
N |
N |
0 |
8.892 |
0.673 |
-0.655 |
47 |
H16 |
H |
H16 |
N |
N |
N |
0 |
4.54 |
-1.771 |
1.447 |
48 |
H17 |
H |
H17 |
N |
N |
N |
0 |
3.231 |
-2.825 |
1.426 |
49 |
H18 |
H |
H18 |
N |
N |
N |
0 |
3.919 |
2.773 |
-0.218 |
50 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.405 |
3.222 |
-0.791 |
GZO : Chemical Bonds
Total Number of Bonds: 53
GZO : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
GZO |
7d9r  |
Bound ligand
|
1 |
1 |
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