Chemical Components in the PDB

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J29 : Summary

Code

J29

One-letter code

X

Molecule name

2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

Formula

C27 H33 N9 O2 S2

Formal charge

0

Molecular weight

579.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc4)[S](=O)(=O)N5CCN(C)CC5
SMILES OpenEye OEToolkits 2.0.7 CCCN(c1cc(ccc1C)c2ccc(nc2)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N
Canonical SMILES CACTVS 3.385 CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc4)[S](=O)(=O)N5CCN(C)CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN(c1cc(ccc1C)c2ccc(nc2)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N

IUPAC InChI

InChI=1S/C27H33N9O2S2/c1-4-9-36(27-31-21(17-39-27)26-32-23(28)15-24(29)33-26)22-14-19(6-5-18(22)2)20-7-8-25(30-16-20)40(37,38)35-12-10-34(3)11-13-35/h5-8,14-17H,4,9-13H2,1-3H3,(H4,28,29,32,33)

IUPAC InChI key

WXVZNWFMZFRCCK-UHFFFAOYSA-N
J29

wwPDB Information

Atom count

73 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-25

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned



J29 : Atoms of Molecule

Total Number of Atoms: 73
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 2.615 -1.845 0.603
2 N3 N N2 N Y N 0 6.486 2.267 -1.339
3 C4 C C1 N Y N 0 3.297 -0.932 -0.186
4 C5 C C2 N Y N 0 4.846 0.603 -0.702
5 C6 C C3 N Y N 0 6.01 1.464 -0.396
6 C7 C C4 N Y N 0 7.531 3.054 -1.1
7 C8 C C5 N Y N 0 8.125 3.028 0.16
8 C10 C C6 N Y N 0 4.249 0.599 -1.909
9 C13 C C7 N Y N 0 -0.829 -2.72 -0.368
10 C15 C C8 N Y N 0 -3.289 -2.854 -0.809
11 C17 C C9 N Y N 0 -4.683 -1.055 -0.085
12 C20 C C10 N N N 0 -7.533 5.249 0.176
13 C21 C C11 N N N 0 -7.065 3.237 -1.088
14 C22 C C12 N N N 0 -6.081 2.071 -1.224
15 C24 C C13 N Y N 0 -0.619 -3.954 -0.979
16 C26 C C14 N Y N 0 1.728 -3.778 -0.54
17 C1 C C15 N N N 0 2.745 -1.299 4.35
18 C2 C C16 N N N 0 2.368 -1.024 2.893
19 C3 C C17 N N N 0 3.028 -2.068 1.99
20 N2 N N3 N Y N 0 4.315 -0.227 0.197
21 N4 N N4 N N N 0 8.023 3.889 -2.091
22 C9 C C18 N Y N 0 7.598 2.174 1.124
23 N5 N N5 N N N 0 8.156 2.116 2.392
24 N6 N N6 N Y N 0 6.55 1.414 0.814
25 S1 S S1 N Y N 0 2.92 -0.558 -1.865
26 C11 C C19 N Y N 0 1.528 -2.549 0.076
27 C12 C C20 N Y N 0 0.25 -2.015 0.158
28 C14 C C21 N Y N 0 -2.199 -2.155 -0.284
29 C16 C C22 N Y N 0 -4.546 -2.284 -0.704
30 S2 S S2 N N N 0 -6.281 -0.325 0.051
31 O1 O O1 N N N 0 -6.973 -0.65 -1.147
32 O2 O O2 N N N 0 -6.766 -0.659 1.344
33 N7 N N7 N N N 0 -6.071 1.318 0.039
34 C18 C C23 N N N 0 -5.871 2.062 1.292
35 C19 C C24 N N N 0 -6.864 3.229 1.329
36 N8 N N8 N N N 0 -6.723 4.026 0.104
37 N9 N N9 N Y N 0 -3.634 -0.416 0.397
38 C23 C C25 N Y N 0 -2.419 -0.919 0.321
39 C25 C C26 N Y N 0 0.656 -4.477 -1.062
40 C27 C C27 N N N 0 3.117 -4.357 -0.629
41 H1 H H1 N N N 0 8.974 3.656 0.383
42 H2 H H2 N N N 0 4.536 1.201 -2.759
43 H3 H H3 N N N 0 -3.153 -3.812 -1.288
44 H4 H H4 N N N 0 -8.589 4.984 0.224
45 H5 H H5 N N N 0 -7.26 5.815 1.066
46 H6 H H6 N N N 0 -7.352 5.858 -0.711
47 H7 H H7 N N N 0 -7.004 3.87 -1.973
48 H8 H H8 N N N 0 -8.079 2.849 -0.988
49 H9 H H9 N N N 0 -6.397 1.418 -2.037
50 H10 H H10 N N N 0 -5.082 2.457 -1.428
51 H11 H H11 N N N 0 -1.455 -4.503 -1.388
52 H12 H H12 N N N 0 3.828 -1.243 4.462
53 H13 H H13 N N N 0 2.275 -0.555 4.994
54 H14 H H14 N N N 0 2.401 -2.293 4.633
55 H15 H H15 N N N 0 1.286 -1.079 2.781
56 H16 H H16 N N N 0 2.713 -0.029 2.61
57 H17 H H17 N N N 0 2.723 -3.066 2.305
58 H18 H H18 N N N 0 4.112 -1.98 2.065
59 H19 H H19 N N N 0 7.605 3.902 -2.966
60 H20 H H20 N N N 0 8.785 4.461 -1.909
61 H21 H H21 N N N 0 8.92 2.673 2.611
62 H22 H H22 N N N 0 7.784 1.519 3.059
63 H23 H H23 N N N 0 0.093 -1.056 0.629
64 H24 H H24 N N N 0 -5.411 -2.793 -1.103
65 H25 H H25 N N N 0 -6.049 1.403 2.142
66 H26 H H26 N N N 0 -4.851 2.444 1.332
67 H27 H H27 N N N 0 -7.88 2.84 1.396
68 H28 H H28 N N N 0 -6.656 3.855 2.197
69 H30 H H30 N N N 0 -1.585 -0.368 0.731
70 H31 H H31 N N N 0 0.817 -5.432 -1.54
71 H32 H H32 N N N 0 3.321 -4.951 0.261
72 H33 H H33 N N N 0 3.191 -4.99 -1.513
73 H34 H H34 N N N 0 3.844 -3.548 -0.701



J29 : Chemical Bonds

Total Number of Bonds: 77
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C27 C26 C C sing 1.51 N N
2 C25 C26 C C doub 1.38 N Y
3 C25 C24 C C sing 1.38 N Y
4 C26 C11 C C sing 1.39 N Y
5 N5 C9 N C sing 1.39 N N
6 C9 C8 C C doub 1.39 N Y
7 C9 N6 C N sing 1.33 N Y
8 C8 C7 C C sing 1.39 N Y
9 C24 C13 C C doub 1.39 N Y
10 N6 C6 N C doub 1.33 N Y
11 C7 N4 C N sing 1.39 N N
12 C7 N3 C N doub 1.33 N Y
13 C6 N3 C N sing 1.33 N Y
14 C6 C5 C C sing 1.48 N N
15 C11 N1 C N sing 1.4 N N
16 C11 C12 C C doub 1.39 N Y
17 C5 N2 C N sing 1.33 N Y
18 C5 C10 C C doub 1.35 N Y
19 C3 N1 C N sing 1.46 N N
20 C3 C2 C C sing 1.53 N N
21 N2 C4 N C doub 1.3 N Y
22 N1 C4 N C sing 1.39 N N
23 C4 S1 C S sing 1.76 N Y
24 C10 S1 C S sing 1.76 N Y
25 C13 C12 C C sing 1.39 N Y
26 C13 C14 C C sing 1.48 N N
27 C1 C2 C C sing 1.53 N N
28 C14 C15 C C doub 1.4 N Y
29 C14 C23 C C sing 1.39 N Y
30 C15 C16 C C sing 1.38 N Y
31 C20 N8 C N sing 1.47 N N
32 C23 N9 C N doub 1.32 N Y
33 C16 C17 C C doub 1.38 N Y
34 N9 C17 N C sing 1.32 N Y
35 C21 C22 C C sing 1.53 N N
36 C21 N8 C N sing 1.47 N N
37 C22 N7 C N sing 1.47 N N
38 N8 C19 N C sing 1.47 N N
39 C17 S2 C S sing 1.76 N N
40 N7 C18 N C sing 1.47 N N
41 N7 S2 N S sing 1.66 N N
42 C19 C18 C C sing 1.53 N N
43 S2 O2 S O doub 1.42 N N
44 S2 O1 S O doub 1.42 N N
45 C8 H1 C H sing 1.08 N N
46 C10 H2 C H sing 1.08 N N
47 C15 H3 C H sing 1.08 N N
48 C20 H4 C H sing 1.09 N N
49 C20 H5 C H sing 1.09 N N
50 C20 H6 C H sing 1.09 N N
51 C21 H7 C H sing 1.09 N N
52 C21 H8 C H sing 1.09 N N
53 C22 H9 C H sing 1.09 N N
54 C22 H10 C H sing 1.09 N N
55 C24 H11 C H sing 1.08 N N
56 C1 H12 C H sing 1.09 N N
57 C1 H13 C H sing 1.09 N N
58 C1 H14 C H sing 1.09 N N
59 C2 H15 C H sing 1.09 N N
60 C2 H16 C H sing 1.09 N N
61 C3 H17 C H sing 1.09 N N
62 C3 H18 C H sing 1.09 N N
63 N4 H19 N H sing 0.97 N N
64 N4 H20 N H sing 0.97 N N
65 N5 H21 N H sing 0.97 N N
66 N5 H22 N H sing 0.97 N N
67 C12 H23 C H sing 1.08 N N
68 C16 H24 C H sing 1.08 N N
69 C18 H25 C H sing 1.09 N N
70 C18 H26 C H sing 1.09 N N
71 C19 H27 C H sing 1.09 N N
72 C19 H28 C H sing 1.09 N N
73 C23 H30 C H sing 1.08 N N
74 C25 H31 C H sing 1.08 N N
75 C27 H32 C H sing 1.09 N N
76 C27 H33 C H sing 1.09 N N
77 C27 H34 C H sing 1.09 N N



J29 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
J29 7zia Open in New Window Bound ligand 1 1