Chemical Components in the PDB

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G0Q : Summary

Code

G0Q

One-letter code

X

Molecule name

~{N}-(3-chlorophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(3-chlorophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

Formula

C25 H20 Cl N7 O

Formal charge

0

Molecular weight

469.926 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)nc(nc12)c5cccnc5
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)Cl
Canonical SMILES CACTVS 3.385 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)nc(nc12)c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)Cl

IUPAC InChI

InChI=1S/C25H20ClN7O/c1-15-8-9-16(25(34)29-19-7-3-6-18(26)12-19)11-21(15)30-23-20-14-28-33(2)24(20)32-22(31-23)17-5-4-10-27-13-17/h3-14H,1-2H3,(H,29,34)(H,30,31,32)

IUPAC InChI key

VGMNSQKPXFXZPZ-UHFFFAOYSA-N
G0Q

wwPDB Information

Atom count

54 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-21

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned



G0Q : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAD C C1 N Y N 0 5.416 -0.447 -0.185
2 CAB C C2 N Y N 0 6.421 0.399 0.244
3 CL CL CL1 N N N 0 7.92 0.477 -0.627
4 CAA C C3 N Y N 0 6.232 1.185 1.368
5 CAC C C4 N Y N 0 5.039 1.125 2.064
6 CAE C C5 N Y N 0 4.032 0.281 1.64
7 CAF C C6 N Y N 0 4.217 -0.509 0.513
8 NBG N N1 N N N 0 3.198 -1.364 0.081
9 CBF C C7 N N N 0 1.911 -1.068 0.348
10 OBH O O1 N N N 0 1.628 -0.01 0.878
11 CAH C C8 N Y N 0 0.843 -2.028 -0.003
12 CAI C C9 N Y N 0 -0.496 -1.677 0.166
13 CAJ C C10 N Y N 0 1.172 -3.287 -0.51
14 CAL C C11 N Y N 0 0.173 -4.181 -0.836
15 CAM C C12 N Y N 0 -1.154 -3.836 -0.663
16 CBD C C13 N N N 0 -2.239 -4.819 -1.023
17 CAK C C14 N Y N 0 -1.492 -2.581 -0.17
18 NBC N N2 N N N 0 -2.836 -2.237 0.003
19 C6 C C15 N Y N 0 -3.214 -0.907 0.012
20 N1 N N3 N Y N 0 -2.34 0.048 -0.279
21 C5 C C16 N Y N 0 -4.537 -0.536 0.324
22 CBB C C17 N Y N 0 -5.709 -1.242 0.668
23 NBA N N4 N Y N 0 -6.669 -0.382 0.856
24 NAZ N N5 N Y N 0 -6.188 0.917 0.648
25 CBE C C18 N N N 0 -6.969 2.151 0.765
26 C4 C C19 N Y N 0 -4.867 0.835 0.318
27 N3 N N6 N Y N 0 -3.924 1.723 0.019
28 C2 C C20 N Y N 0 -2.695 1.329 -0.273
29 CAN C C21 N Y N 0 -1.676 2.354 -0.606
30 CAP C C22 N Y N 0 -0.397 1.975 -1.025
31 CAR C C23 N Y N 0 0.517 2.97 -1.324
32 CAS C C24 N Y N 0 0.14 4.295 -1.2
33 NAQ N N7 N Y N 0 -1.074 4.622 -0.802
34 CAO C C25 N Y N 0 -1.98 3.711 -0.512
35 H1 H H1 N N N 0 5.562 -1.057 -1.065
36 H2 H H2 N N N 0 7.018 1.846 1.702
37 H3 H H3 N N N 0 4.895 1.74 2.941
38 H4 H H4 N N N 0 3.101 0.234 2.186
39 H5 H H5 N N N 0 3.418 -2.171 -0.41
40 H6 H H6 N N N 0 -0.756 -0.705 0.558
41 H7 H H7 N N N 0 2.208 -3.56 -0.646
42 H8 H H8 N N N 0 0.43 -5.154 -1.229
43 H9 H H9 N N N 0 -2.474 -5.434 -0.154
44 H10 H H10 N N N 0 -3.131 -4.277 -1.337
45 H11 H H11 N N N 0 -1.895 -5.457 -1.837
46 H12 H H12 N N N 0 -3.504 -2.931 0.117
47 H13 H H13 N N N 0 -5.795 -2.314 0.76
48 H14 H H14 N N N 0 -6.911 2.522 1.788
49 H15 H H15 N N N 0 -6.568 2.901 0.083
50 H16 H H16 N N N 0 -8.009 1.948 0.511
51 H17 H H17 N N N 0 -0.13 0.932 -1.113
52 H18 H H18 N N N 0 1.514 2.714 -1.651
53 H19 H H19 N N N 0 0.853 5.074 -1.429
54 H20 H H20 N N N 0 -2.964 4.018 -0.189



G0Q : Chemical Bonds

Total Number of Bonds: 58
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAS NAQ C N doub 1.32 N Y
2 CAS CAR C C sing 1.38 N Y
3 NAQ CAO N C sing 1.32 N Y
4 CAR CAP C C doub 1.38 N Y
5 CAO CAN C C doub 1.39 N Y
6 CAN CAP C C sing 1.4 N Y
7 CAN C2 C C sing 1.48 N N
8 N1 C2 N C doub 1.33 N Y
9 N1 C6 N C sing 1.33 N Y
10 C2 N3 C N sing 1.32 N Y
11 NBC C6 N C sing 1.38 N N
12 NBC CAK N C sing 1.4 N N
13 C6 C5 C C doub 1.41 N Y
14 N3 C4 N C doub 1.33 N Y
15 CBD CAM C C sing 1.51 N N
16 CAK CAM C C doub 1.39 N Y
17 CAK CAI C C sing 1.39 N Y
18 C5 C4 C C sing 1.41 N Y
19 C5 CBB C C sing 1.41 N Y
20 CAM CAL C C sing 1.38 N Y
21 C4 NAZ C N sing 1.36 N Y
22 CAI CAH C C doub 1.39 N Y
23 CAL CAJ C C doub 1.38 N Y
24 CBB NBA C N doub 1.3 N Y
25 NAZ CBE N C sing 1.47 N N
26 NAZ NBA N N sing 1.4 N Y
27 CAH CAJ C C sing 1.4 N Y
28 CAH CBF C C sing 1.48 N N
29 OBH CBF O C doub 1.22 N N
30 CBF NBG C N sing 1.35 N N
31 NBG CAF N C sing 1.4 N N
32 CAD CAF C C doub 1.39 N Y
33 CAD CAB C C sing 1.38 N Y
34 CL CAB CL C sing 1.74 N N
35 CAF CAE C C sing 1.39 N Y
36 CAB CAA C C doub 1.38 N Y
37 CAE CAC C C doub 1.38 N Y
38 CAA CAC C C sing 1.38 N Y
39 CAD H1 C H sing 1.08 N N
40 CAA H2 C H sing 1.08 N N
41 CAC H3 C H sing 1.08 N N
42 CAE H4 C H sing 1.08 N N
43 NBG H5 N H sing 0.97 N N
44 CAI H6 C H sing 1.08 N N
45 CAJ H7 C H sing 1.08 N N
46 CAL H8 C H sing 1.08 N N
47 CBD H9 C H sing 1.09 N N
48 CBD H10 C H sing 1.09 N N
49 CBD H11 C H sing 1.09 N N
50 NBC H12 N H sing 0.97 N N
51 CBB H13 C H sing 1.08 N N
52 CBE H14 C H sing 1.09 N N
53 CBE H15 C H sing 1.09 N N
54 CBE H16 C H sing 1.09 N N
55 CAP H17 C H sing 1.08 N N
56 CAR H18 C H sing 1.08 N N
57 CAS H19 C H sing 1.08 N N
58 CAO H20 C H sing 1.08 N N



G0Q : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
G0Q 6het Open in New Window Bound ligand 1 1