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GG2 : Summary
Code
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GG2
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One-letter code
|
X
|
Molecule name
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1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE
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Systematic names
|
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Formula
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C25 H25 N5 O4
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Formal charge
|
0
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Molecular weight
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459.497 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C5N(c4ccc(N3C(=O)c1c(c(nn1c2ccc(OC)cc2)C(=O)N)CC3)cc4)CCCC5 |
SMILES
|
CACTVS |
3.341 |
COc1ccc(cc1)n2nc(C(N)=O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O |
Canonical SMILES
|
CACTVS |
3.341 |
COc1ccc(cc1)n2nc(C(N)=O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O |
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IUPAC InChI | InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) |
IUPAC InChI key | QNZCBYKSOIHPEH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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59 (34 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
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No
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Standard parent
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Not Assigned
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Defined at
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2007-03-09
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Last modified at
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2011-06-04
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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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GG2 : Atoms of Molecule
Total Number of Atoms: 59
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
7.169 |
10.434 |
-2.106 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
6.104 |
10.49 |
-3.005 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
4.826 |
10.818 |
-2.553 |
4 |
O4 |
O |
O4 |
N |
N |
N |
0 |
8.416 |
10.114 |
-2.548 |
5 |
N6 |
N |
N6 |
N |
N |
N |
0 |
2.96 |
12.704 |
-0.745 |
6 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
1.113 |
7.109 |
0.478 |
7 |
C8 |
C |
C8 |
N |
N |
N |
0 |
2.449 |
9.115 |
-0.177 |
8 |
C10 |
C |
C10 |
N |
N |
N |
0 |
1.713 |
12.652 |
-0.266 |
9 |
C11 |
C |
C11 |
N |
N |
N |
0 |
0.963 |
13.864 |
-0.101 |
10 |
C12 |
C |
C12 |
N |
N |
N |
0 |
1.309 |
11.339 |
0.024 |
11 |
C13 |
C |
C13 |
N |
N |
N |
0 |
2.385 |
10.552 |
-0.307 |
12 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-0.167 |
5.067 |
0.502 |
13 |
C15 |
C |
C15 |
N |
N |
N |
0 |
9.459 |
10.075 |
-1.575 |
14 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
0.932 |
4.388 |
1.029 |
15 |
C19 |
C |
C19 |
N |
N |
N |
0 |
1.97 |
2.144 |
1.241 |
16 |
C20 |
C |
C20 |
N |
N |
N |
0 |
-0.512 |
2.403 |
1.477 |
17 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-0.556 |
1.117 |
2.284 |
18 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
2.211 |
6.437 |
1.004 |
19 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-0.059 |
9.302 |
0.098 |
20 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
4.624 |
11.086 |
-1.205 |
21 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
5.678 |
11.033 |
-0.302 |
22 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
6.956 |
10.706 |
-0.755 |
23 |
N1 |
N |
N1 |
N |
N |
N |
0 |
3.346 |
11.414 |
-0.753 |
24 |
N5 |
N |
N5 |
N |
N |
N |
0 |
1.207 |
8.52 |
0.193 |
25 |
C44 |
C |
C44 |
N |
Y |
N |
0 |
-0.076 |
6.431 |
0.226 |
26 |
N2 |
N |
N2 |
N |
N |
N |
0 |
0.836 |
2.973 |
1.318 |
27 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
2.121 |
5.072 |
1.281 |
28 |
O3 |
O |
O3 |
N |
N |
N |
0 |
3.492 |
8.503 |
-0.396 |
29 |
C25 |
C |
C25 |
N |
N |
N |
0 |
0.46 |
0.145 |
1.725 |
30 |
O2 |
O |
O2 |
N |
N |
N |
0 |
3.066 |
2.472 |
0.779 |
31 |
C23 |
C |
C23 |
N |
N |
N |
0 |
1.838 |
0.758 |
1.849 |
32 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-0.201 |
13.871 |
0.365 |
33 |
N3 |
N |
N3 |
N |
N |
N |
0 |
1.567 |
15.077 |
-0.457 |
34 |
C17 |
C |
C17 |
N |
N |
N |
0 |
0.072 |
10.76 |
0.573 |
35 |
H2 |
H |
H2 |
N |
N |
N |
0 |
6.264 |
10.279 |
-4.059 |
36 |
H3 |
H |
H3 |
N |
N |
N |
0 |
4.005 |
10.857 |
-3.264 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.098 |
4.543 |
0.303 |
38 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
9.884 |
11.074 |
-1.455 |
39 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
10.233 |
9.374 |
-1.898 |
40 |
H153 |
H |
3H15 |
N |
N |
N |
0 |
9.043 |
9.742 |
-0.621 |
41 |
H201 |
H |
1H20 |
N |
N |
N |
0 |
-0.897 |
2.222 |
0.466 |
42 |
H202 |
H |
2H20 |
N |
N |
N |
0 |
-1.156 |
3.154 |
1.951 |
43 |
H211 |
H |
1H21 |
N |
N |
N |
0 |
-1.561 |
0.684 |
2.242 |
44 |
H212 |
H |
2H21 |
N |
N |
N |
0 |
-0.334 |
1.328 |
3.338 |
45 |
H22 |
H |
H22 |
N |
N |
N |
0 |
3.143 |
6.96 |
1.204 |
46 |
H241 |
H |
1H24 |
N |
N |
N |
0 |
-0.84 |
8.793 |
0.674 |
47 |
H242 |
H |
2H24 |
N |
N |
N |
0 |
-0.349 |
9.283 |
-0.961 |
48 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.526 |
11.243 |
0.754 |
49 |
H6 |
H |
H6 |
N |
N |
N |
0 |
7.782 |
10.664 |
-0.05 |
50 |
H44 |
H |
H44 |
N |
N |
N |
0 |
-0.937 |
6.95 |
-0.186 |
51 |
H18 |
H |
H18 |
N |
N |
N |
0 |
2.982 |
4.553 |
1.692 |
52 |
H251 |
H |
1H25 |
N |
N |
N |
0 |
0.235 |
-0.075 |
0.675 |
53 |
H252 |
H |
2H25 |
N |
N |
N |
0 |
0.421 |
-0.801 |
2.275 |
54 |
H231 |
H |
1H23 |
N |
N |
N |
0 |
2.567 |
0.099 |
1.362 |
55 |
H232 |
H |
2H23 |
N |
N |
N |
0 |
2.124 |
0.84 |
2.905 |
56 |
HN31 |
H |
1HN3 |
N |
N |
N |
0 |
2.514 |
15.064 |
-0.821 |
57 |
HN32 |
H |
2HN3 |
N |
N |
N |
0 |
1.089 |
15.967 |
-0.364 |
58 |
H171 |
H |
1H17 |
N |
N |
N |
0 |
0.124 |
10.782 |
1.669 |
59 |
H172 |
H |
2H17 |
N |
N |
N |
0 |
-0.81 |
11.333 |
0.269 |
GG2 : Chemical Bonds
Total Number of Bonds: 63
GG2 : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
GG2 |
2p16 |
Bound ligand
|
1 |
1 |
GG2 |
6w70 |
Bound ligand
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2 |
1 |
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