Chemical Components in the PDB

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IDW : Summary

Code

IDW

One-letter code

X

Molecule name

~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine

Formula

C20 H20 N8 O S

Formal charge

0

Molecular weight

420.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nccnc5C
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)N2CCCC2c3cc(no3)c4c(nccn4)C)Nc5nccs5
Canonical SMILES CACTVS 3.385 Cc1cc(Nc2sccn2)nc(n1)N3CCC[C@H]3c4onc(c4)c5nccnc5C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)N2CCC[C@H]2c3cc(no3)c4c(nccn4)C)Nc5nccs5

IUPAC InChI

InChI=1S/C20H20N8OS/c1-12-10-17(26-20-23-7-9-30-20)25-19(24-12)28-8-3-4-15(28)16-11-14(27-29-16)18-13(2)21-5-6-22-18/h5-7,9-11,15H,3-4,8H2,1-2H3,(H,23,24,25,26)/t15-/m0/s1

IUPAC InChI key

FBNXQICSZNRHCD-HNNXBMFYSA-N
IDW

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-11

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned



IDW : Atoms of Molecule

Total Number of Atoms: 50
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 3.512 1.541 1.886
2 C2 C C2 N Y N 0 3.705 0.178 2.003
3 C3 C C3 N Y N 0 3.138 -0.66 1.041
4 N6 N N1 N Y N 0 -4.176 0.263 1.848
5 C7 C C4 N Y N 0 2.273 1.191 -0.026
6 C8 C C5 N N N 0 2.351 2.643 -1.88
7 C9 C C6 N N N 0 1.625 4.005 -1.894
8 C10 C C7 N N N 0 0.157 3.621 -1.567
9 C11 C C8 S N N 0 0.354 2.455 -0.567
10 C12 C C9 N Y N 0 -0.857 1.559 -0.56
11 C13 C C10 N Y N 0 -2.731 0.531 -0.098
12 C14 C C11 N Y N 0 -1.848 1.547 0.361
13 C15 C C12 N Y N 0 -3.996 0.091 0.543
14 C16 C C13 N Y N 0 -5.302 -0.13 2.414
15 C19 C C14 N N N 0 -4.799 -0.7 -1.704
16 C18 C C15 N Y N 0 -4.998 -0.502 -0.223
17 N7 N N2 N Y N 0 -6.121 -0.891 0.351
18 C17 C C16 N Y N 0 -6.295 -0.719 1.65
19 N5 N N3 N Y N 0 -2.203 0.062 -1.201
20 O O O1 N Y N 0 -1.166 0.624 -1.469
21 N4 N N4 N N N 0 1.535 1.721 -1.071
22 N3 N N5 N Y N 0 2.799 2.01 0.872
23 C C C17 N N N 0 4.1 2.484 2.904
24 N2 N N6 N Y N 0 2.435 -0.121 0.05
25 N N N7 N N N 0 3.306 -2.034 1.117
26 C4 C C18 N Y N 0 2.648 -2.865 0.222
27 S S S1 N Y N 0 1.715 -2.329 -1.107
28 C6 C C19 N Y N 0 1.362 -3.999 -1.546
29 C5 C C20 N Y N 0 1.97 -4.796 -0.666
30 N1 N N8 N Y N 0 2.656 -4.161 0.267
31 H1 H H1 N N N 0 4.282 -0.23 2.819
32 H2 H H2 N N N 0 2.443 2.262 -2.897
33 H3 H H3 N N N 0 3.34 2.752 -1.434
34 H4 H H4 N N N 0 2.03 4.666 -1.128
35 H5 H H5 N N N 0 1.692 4.467 -2.879
36 H6 H H6 N N N 0 -0.368 4.453 -1.099
37 H7 H H7 N N N 0 -0.367 3.284 -2.461
38 H8 H H8 N N N 0 0.545 2.842 0.434
39 H9 H H9 N N N 0 -1.945 2.165 1.242
40 H10 H H10 N N N 0 -5.449 0.009 3.475
41 H11 H H11 N N N 0 -4.34 -1.672 -1.882
42 H12 H H12 N N N 0 -5.764 -0.655 -2.209
43 H13 H H13 N N N 0 -4.15 0.086 -2.091
44 H14 H H14 N N N 0 -7.215 -1.039 2.117
45 H15 H H15 N N N 0 5.098 2.784 2.587
46 H16 H H16 N N N 0 3.465 3.366 2.992
47 H17 H H17 N N N 0 4.161 1.983 3.87
48 H20 H H20 N N N 0 1.91 -5.873 -0.715
49 H18 H H18 N N N 0 3.884 -2.415 1.797
50 H19 H H19 N N N 0 0.759 -4.32 -2.382



IDW : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C8 C C sing 1.54 N N
2 C9 C10 C C sing 1.55 N N
3 C16 N6 C N doub 1.32 N Y
4 C16 C17 C C sing 1.38 N Y
5 C8 N4 C N sing 1.47 N N
6 N6 C15 N C sing 1.33 N Y
7 C17 N7 C N doub 1.32 N Y
8 C C1 C C sing 1.51 N N
9 N3 C1 N C doub 1.33 N Y
10 N3 C7 N C sing 1.32 N Y
11 C10 C11 C C sing 1.55 N N
12 C14 C13 C C sing 1.42 N Y
13 C14 C12 C C doub 1.35 N Y
14 N4 C7 N C sing 1.38 N N
15 N4 C11 N C sing 1.48 N N
16 C15 C13 C C sing 1.48 N N
17 C15 C18 C C doub 1.39 N Y
18 C1 C2 C C sing 1.38 N Y
19 N7 C18 N C sing 1.32 N Y
20 C7 N2 C N doub 1.32 N Y
21 C13 N5 C N doub 1.31 N Y
22 C11 C12 C C sing 1.51 N N
23 C12 O C O sing 1.34 N Y
24 C18 C19 C C sing 1.51 N N
25 C2 C3 C C doub 1.4 N Y
26 N2 C3 N C sing 1.33 N Y
27 N5 O N O sing 1.21 N Y
28 C3 N C N sing 1.39 N N
29 N C4 N C sing 1.39 N N
30 S C4 S C sing 1.71 N Y
31 S C6 S C sing 1.76 N Y
32 C4 N1 C N doub 1.3 N Y
33 N1 C5 N C sing 1.32 N Y
34 C6 C5 C C doub 1.33 N Y
35 C2 H1 C H sing 1.08 N N
36 C8 H2 C H sing 1.09 N N
37 C8 H3 C H sing 1.09 N N
38 C9 H4 C H sing 1.09 N N
39 C9 H5 C H sing 1.09 N N
40 C10 H6 C H sing 1.09 N N
41 C10 H7 C H sing 1.09 N N
42 C11 H8 C H sing 1.09 N N
43 C14 H9 C H sing 1.08 N N
44 C16 H10 C H sing 1.08 N N
45 C19 H11 C H sing 1.09 N N
46 C19 H12 C H sing 1.09 N N
47 C19 H13 C H sing 1.09 N N
48 C17 H14 C H sing 1.08 N N
49 C H15 C H sing 1.09 N N
50 C H16 C H sing 1.09 N N
51 C H17 C H sing 1.09 N N
52 N H18 N H sing 0.97 N N
53 C6 H19 C H sing 1.08 N N
54 C5 H20 C H sing 1.08 N N



IDW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IDW 7z5w Open in New Window Bound ligand 2 1