Chemical Components in the PDB

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GG2 : Summary

Code

GG2

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 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
OpenEye OEToolkits 1.5.0 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

Formula

C25 H25 N5 O4

Formal charge

0

Molecular weight

459.497 Da

SMILES

TypeProgramVersionDescriptor
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

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
GG2

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.39 N Y
2 C1 O4 C O sing 1.36 N N
3 C1 C6 C C doub 1.39 N Y
4 C2 C3 C C doub 1.39 N Y
5 C2 H2 C H sing 1.09 N N
6 C3 C4 C C sing 1.39 N Y
7 C3 H3 C H sing 1.09 N N
8 O4 C15 O C sing 1.43 N N
9 N6 N1 N N sing 1.35 N N
10 N6 C10 N C doub 1.34 N N
11 C7 C44 C C doub 1.39 N Y
12 C7 C22 C C sing 1.39 N Y
13 C7 N5 C N sing 1.44 N N
14 C8 N5 C N sing 1.43 N N
15 C8 O3 C O doub 1.23 N N
16 C8 C13 C C sing 1.44 N N
17 C10 C12 C C sing 1.4 N N
18 C10 C11 C C sing 1.43 N N
19 C11 O1 C O doub 1.25 N N
20 C11 N3 C N sing 1.4 N N
21 C12 C17 C C sing 1.47 N N
22 C12 C13 C C doub 1.37 N N
23 C13 N1 C N sing 1.37 N N
24 C14 C16 C C doub 1.4 N Y
25 C14 C44 C C sing 1.39 N Y
26 C14 H14 C H sing 1.09 N N
27 C15 H151 C H sing 1.09 N N
28 C15 H152 C H sing 1.09 N N
29 C15 H153 C H sing 1.09 N N
30 C16 N2 C N sing 1.45 N N
31 C16 C18 C C sing 1.39 N Y
32 C19 C23 C C sing 1.52 N N
33 C19 O2 C O doub 1.23 N N
34 C19 N2 C N sing 1.41 N N
35 C20 C21 C C sing 1.52 N N
36 C20 N2 C N sing 1.47 N N
37 C20 H201 C H sing 1.1 N N
38 C20 H202 C H sing 1.1 N N
39 C21 C25 C C sing 1.51 N N
40 C21 H211 C H sing 1.1 N N
41 C21 H212 C H sing 1.1 N N
42 C22 C18 C C doub 1.4 N Y
43 C22 H22 C H sing 1.09 N N
44 C24 N5 C N sing 1.49 N N
45 C24 C17 C C sing 1.54 N N
46 C24 H241 C H sing 1.1 N N
47 C24 H242 C H sing 1.1 N N
48 C4 N1 C N sing 1.39 N N
49 C4 C5 C C doub 1.39 N Y
50 C5 C6 C C sing 1.39 N Y
51 C5 H5 C H sing 1.09 N N
52 C6 H6 C H sing 1.09 N N
53 C44 H44 C H sing 1.09 N N
54 C18 H18 C H sing 1.09 N N
55 C25 C23 C C sing 1.51 N N
56 C25 H251 C H sing 1.1 N N
57 C25 H252 C H sing 1.09 N N
58 C23 H231 C H sing 1.1 N N
59 C23 H232 C H sing 1.1 N N
60 N3 HN31 N H sing 1.01 N N
61 N3 HN32 N H sing 1.01 N N
62 C17 H171 C H sing 1.1 N N
63 C17 H172 C H sing 1.09 N N



GG2 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
GG2 2p16 Open in New Window Bound ligand 1 1
GG2 6w70 Open in New Window Bound ligand 2 1