Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J7I : Summary

Code

J7I

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C29 H36 N8 O3 S2

Formal charge

0

Molecular weight

608.778 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(c(OC)c4)[S](=O)(=O)N5CCN(C)CC5
SMILES OpenEye OEToolkits 2.0.7 CCCN(c1cc(ccc1C)c2ccc(c(c2)OC)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(c(OC)c4)[S](=O)(=O)N5CCN(C)CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN(c1cc(ccc1C)c2ccc(c(c2)OC)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N

IUPAC InChI

InChI=1S/C29H36N8O3S2/c1-5-10-37(29-32-22(18-41-29)28-33-26(30)17-27(31)34-28)23-15-20(7-6-19(23)2)21-8-9-25(24(16-21)40-4)42(38,39)36-13-11-35(3)12-14-36/h6-9,15-18H,5,10-14H2,1-4H3,(H4,30,31,33,34)

IUPAC InChI key

VYVDDCIZEXCGHT-UHFFFAOYSA-N
J7I

wwPDB Information

Atom count

78 (42 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



J7I : Atoms of Molecule

Total Number of Atoms: 78
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 2.807 -1.825 -0.225
2 N3 N N2 N Y N 0 6.982 2.438 -0.477
3 C4 C C1 N Y N 0 3.51 -0.672 -0.539
4 C5 C C2 N Y N 0 5.201 0.797 -0.485
5 C6 C C3 N Y N 0 6.523 1.278 -0.024
6 C7 C C4 N Y N 0 8.166 2.901 -0.085
7 C8 C C5 N Y N 0 8.924 2.153 0.812
8 C10 C C6 N Y N 0 4.442 1.493 -1.352
9 C13 C C7 N Y N 0 -0.839 -1.812 -0.748
10 C15 C C8 N Y N 0 -1.976 -0.594 1.106
11 C17 C C9 N Y N 0 -4.358 -0.35 1.146
12 C20 C C10 N N N 0 -6.52 3.651 -2.609
13 C21 C C11 N N N 0 -7.01 1.586 -1.444
14 C22 C C12 N N N 0 -7.462 1.01 -0.098
15 C24 C C13 N N N 0 -5.706 -2.031 -1.818
16 C26 C C14 N Y N 0 -0.93 -2.519 -1.947
17 C28 C C15 N Y N 0 1.453 -2.755 -1.995
18 C1 C C16 N N N 0 3.573 -3.437 3.118
19 C2 C C17 N N N 0 3.039 -2.384 2.145
20 C3 C C18 N N N 0 3.376 -2.798 0.711
21 N2 N N3 N Y N 0 4.676 -0.356 -0.069
22 N4 N N4 N N N 0 8.639 4.113 -0.564
23 C9 C C19 N Y N 0 8.409 0.941 1.266
24 N5 N N5 N N N 0 9.128 0.164 2.16
25 N6 N N6 N Y N 0 7.218 0.54 0.831
26 S1 S S1 N Y N 0 2.96 0.586 -1.641
27 C11 C C20 N Y N 0 1.553 -2.056 -0.797
28 C12 C C21 N Y N 0 0.408 -1.579 -0.175
29 C14 C C22 N Y N 0 -2.068 -1.305 -0.089
30 C16 C C23 N Y N 0 -3.12 -0.122 1.718
31 S2 S S2 N N N 0 -5.814 0.255 1.933
32 O1 O O1 N N N 0 -6.73 -0.831 1.972
33 O2 O O2 N N N 0 -5.383 0.95 3.095
34 N7 N N7 N N N 0 -6.479 1.391 0.928
35 C18 C C24 N N N 0 -6.101 2.809 1.036
36 C19 C C25 N N N 0 -5.703 3.314 -0.355
37 N8 N N8 N N N 0 -6.787 3.031 -1.304
38 C23 C C26 N Y N 0 -4.458 -1.061 -0.042
39 O3 O O3 N N N 0 -5.678 -1.292 -0.595
40 C25 C C27 N Y N 0 -3.315 -1.538 -0.662
41 C27 C C28 N Y N 0 0.214 -2.986 -2.562
42 C29 C C29 N N N 0 2.697 -3.271 -2.669
43 H1 H H1 N N N 0 9.888 2.504 1.148
44 H2 H H2 N N N 0 4.698 2.445 -1.794
45 H3 H H3 N N N 0 -1.011 -0.415 1.556
46 H4 H H4 N N N 0 -5.589 3.257 -3.014
47 H5 H H5 N N N 0 -7.338 3.426 -3.292
48 H6 H H6 N N N 0 -6.435 4.731 -2.487
49 H7 H H7 N N N 0 -6.083 1.104 -1.753
50 H8 H H8 N N N 0 -7.781 1.407 -2.193
51 H9 H H9 N N N 0 -8.439 1.414 0.164
52 H10 H H10 N N N 0 -7.521 -0.077 -0.166
53 H11 H H11 N N N 0 -6.738 -2.144 -2.15
54 H12 H H12 N N N 0 -5.136 -1.498 -2.578
55 H13 H H13 N N N 0 -5.267 -3.016 -1.657
56 H14 H H14 N N N 0 -1.896 -2.701 -2.394
57 H15 H H15 N N N 0 3.112 -4.4 2.9
58 H16 H H16 N N N 0 4.654 -3.518 3.008
59 H17 H H17 N N N 0 3.333 -3.142 4.14
60 H18 H H18 N N N 0 1.957 -2.303 2.255
61 H19 H H19 N N N 0 3.5 -1.421 2.363
62 H20 H H20 N N N 0 2.957 -3.784 0.509
63 H21 H H21 N N N 0 4.458 -2.831 0.587
64 H22 H H22 N N N 0 9.504 4.444 -0.274
65 H23 H H23 N N N 0 8.107 4.629 -1.189
66 H24 H H24 N N N 0 9.997 0.463 2.474
67 H25 H H25 N N N 0 8.764 -0.679 2.473
68 H26 H H26 N N N 0 0.484 -1.029 0.751
69 H27 H H27 N N N 0 -3.048 0.425 2.646
70 H28 H H28 N N N 0 -6.948 3.386 1.407
71 H29 H H29 N N N 0 -5.259 2.912 1.721
72 H30 H H30 N N N 0 -5.526 4.389 -0.314
73 H31 H H31 N N N 0 -4.794 2.807 -0.679
74 H33 H H33 N N N 0 -3.391 -2.089 -1.588
75 H34 H H34 N N N 0 0.142 -3.529 -3.493
76 H35 H H35 N N N 0 2.927 -4.268 -2.293
77 H36 H H36 N N N 0 2.534 -3.318 -3.746
78 H37 H H37 N N N 0 3.53 -2.602 -2.457



J7I : Chemical Bonds

Total Number of Bonds: 82
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C29 C28 C C sing 1.51 N N
2 C27 C28 C C doub 1.38 N Y
3 C27 C26 C C sing 1.38 N Y
4 C28 C11 C C sing 1.39 N Y
5 N4 C7 N C sing 1.39 N N
6 C7 C8 C C doub 1.39 N Y
7 C7 N3 C N sing 1.33 N Y
8 C8 C9 C C sing 1.39 N Y
9 N3 C6 N C doub 1.33 N Y
10 C26 C13 C C doub 1.39 N Y
11 C9 N5 C N sing 1.39 N N
12 C9 N6 C N doub 1.33 N Y
13 C6 N6 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 N2 C5 N C sing 1.33 N Y
18 N2 C4 N C doub 1.3 N Y
19 C5 C10 C C doub 1.35 N Y
20 N1 C4 N C sing 1.39 N N
21 N1 C3 N C sing 1.47 N N
22 C4 S1 C S sing 1.76 N Y
23 C3 C2 C C sing 1.53 N N
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 C25 C C doub 1.39 N Y
29 C14 C15 C C sing 1.39 N Y
30 C25 C23 C C sing 1.39 N Y
31 C24 O3 C O sing 1.43 N N
32 C15 C16 C C doub 1.38 N Y
33 C23 O3 C O sing 1.36 N N
34 C23 C17 C C doub 1.39 N Y
35 C20 N8 C N sing 1.47 N N
36 C19 N8 C N sing 1.47 N N
37 C19 C18 C C sing 1.53 N N
38 C16 C17 C C sing 1.38 N Y
39 C17 S2 C S sing 1.76 N N
40 N8 C21 N C sing 1.47 N N
41 C21 C22 C C sing 1.53 N N
42 C18 N7 C N sing 1.47 N N
43 N7 S2 N S sing 1.66 N N
44 N7 C22 N C sing 1.47 N N
45 S2 O2 S O doub 1.42 N N
46 S2 O1 S O doub 1.42 N N
47 C8 H1 C H sing 1.08 N N
48 C10 H2 C H sing 1.08 N N
49 C15 H3 C H sing 1.08 N N
50 C20 H4 C H sing 1.09 N N
51 C20 H5 C H sing 1.09 N N
52 C20 H6 C H sing 1.09 N N
53 C21 H7 C H sing 1.09 N N
54 C21 H8 C H sing 1.09 N N
55 C22 H9 C H sing 1.09 N N
56 C22 H10 C H sing 1.09 N N
57 C24 H11 C H sing 1.09 N N
58 C24 H12 C H sing 1.09 N N
59 C24 H13 C H sing 1.09 N N
60 C26 H14 C H sing 1.08 N N
61 C1 H15 C H sing 1.09 N N
62 C1 H16 C H sing 1.09 N N
63 C1 H17 C H sing 1.09 N N
64 C2 H18 C H sing 1.09 N N
65 C2 H19 C H sing 1.09 N N
66 C3 H20 C H sing 1.09 N N
67 C3 H21 C H sing 1.09 N N
68 N4 H22 N H sing 0.97 N N
69 N4 H23 N H sing 0.97 N N
70 N5 H24 N H sing 0.97 N N
71 N5 H25 N H sing 0.97 N N
72 C12 H26 C H sing 1.08 N N
73 C16 H27 C H sing 1.08 N N
74 C18 H28 C H sing 1.09 N N
75 C18 H29 C H sing 1.09 N N
76 C19 H30 C H sing 1.09 N N
77 C19 H31 C H sing 1.09 N N
78 C25 H33 C H sing 1.08 N N
79 C27 H34 C H sing 1.08 N N
80 C29 H35 C H sing 1.09 N N
81 C29 H36 C H sing 1.09 N N
82 C29 H37 C H sing 1.09 N N



J7I : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
J7I 7zib Open in New Window Bound ligand 1 1