Chemical Components in the PDB

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D0S : Summary

Code

D0S

One-letter code

X

Molecule name

N-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{S})-2-(diethylamino)propyl]-2-(3-oxidanylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

Formula

C26 H31 N7 O2 S

Formal charge

0

Molecular weight

505.635 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5(c4ccn3c(c(c2nc(N1CC(O)C1)cc(C(NCC(C)N(CC)CC)=O)c2)cn3)n4)cccs5
SMILES CACTVS 3.385 CCN(CC)[CH](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5
SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(C)CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5
Canonical SMILES CACTVS 3.385 CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5

IUPAC InChI

InChI=1S/C26H31N7O2S/c1-4-31(5-2)17(3)13-27-26(35)18-11-22(29-24(12-18)32-15-19(34)16-32)20-14-28-33-9-8-21(30-25(20)33)23-7-6-10-36-23/h6-12,14,17,19,34H,4-5,13,15-16H2,1-3H3,(H,27,35)/t17-/m0/s1

IUPAC InChI key

OFBABNCAYHDFSH-KRWDZBQOSA-N
D0S

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-13

Last modified at

2017-11-24

Status

Released

Obsoleted

Not Assigned



D0S : Atoms of Molecule

Total Number of Atoms: 67
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -5.267 -1.057 -0.176
2 N12 N N1 N Y N 0 -0.753 0.981 -0.014
3 C13 C C2 N Y N 0 -0.363 2.241 -0.124
4 C15 C C3 N Y N 0 1.931 1.569 0.136
5 C17 C C4 N N N 0 3.376 1.89 0.216
6 C20 C C5 N N N 0 5.704 1.219 0.477
7 C21 C C6 S N N 0 6.501 -0.069 0.687
8 C24 C C7 N Y N 0 -5.363 0.281 -0.34
9 C28 C C9 N N N 0 6.63 -0.541 -1.685
10 C26 C C8 N Y N 0 -7.601 -0.188 -0.481
11 C01 C C10 N Y N 0 -4.041 -3.208 0.181
12 C02 C C11 N Y N 0 -4.012 -1.803 0.021
13 C04 C C12 N Y N 0 -1.71 -1.819 0.224
14 C06 C C13 N Y N 0 -2.88 -3.877 0.36
15 C07 C C14 N Y N 0 -0.373 -1.398 0.285
16 C08 C C15 N Y N 0 0.411 -2.54 0.495
17 C11 C C16 N Y N 0 0.116 -0.008 0.168
18 C14 C C17 N Y N 0 0.984 2.579 -0.054
19 C16 C C18 N Y N 0 1.484 0.252 0.248
20 C23 C C19 N N N 0 7.998 0.244 0.644
21 C25 C C20 N Y N 0 -6.647 0.749 -0.506
22 C29 C C21 N N N 0 6.73 -2.354 -0.083
23 C30 C C22 N N N 0 5.953 -2.99 1.071
24 C31 C C23 N N N 0 5.875 -1.274 -2.795
25 C33 C C24 N N N 0 -2.677 2.67 -0.358
26 C34 C C25 N N N 0 -3.093 3.864 0.52
27 C35 C C26 N N N 0 -1.62 3.925 0.962
28 N03 N N2 N Y N 0 -2.855 -1.158 0.047
29 N05 N N3 N Y N 0 -1.702 -3.181 0.377
30 N09 N N4 N Y N 0 -0.373 -3.588 0.542
31 N19 N N5 N N N 0 4.276 0.903 0.399
32 N22 N N6 N N N 0 6.171 -1.028 -0.377
33 N32 N N7 N N N 0 -1.312 3.239 -0.312
34 O18 O O1 N N N 0 3.749 3.042 0.115
35 O36 O O2 N N N 0 -3.518 5.006 -0.226
36 S27 S S1 N Y N 0 -6.875 -1.77 -0.227
37 H1 H H1 N N N 0 5.881 1.896 1.314
38 H2 H H2 N N N 0 6.022 1.697 -0.449
39 H3 H H3 N N N 0 6.248 -0.5 1.655
40 H4 H H4 N N N 0 -4.501 0.931 -0.34
41 H5 H H5 N N N 0 -8.659 -0.001 -0.593
42 H6 H H6 N N N 0 7.699 -0.728 -1.787
43 H7 H H7 N N N 0 6.44 0.529 -1.761
44 H8 H H8 N N N 0 -4.98 -3.741 0.165
45 H9 H H9 N N N 0 -2.882 -4.949 0.489
46 H10 H H10 N N N 0 1.487 -2.556 0.588
47 H11 H H11 N N N 0 1.293 3.61 -0.145
48 H12 H H12 N N N 0 2.186 -0.555 0.395
49 H13 H H13 N N N 0 8.252 0.675 -0.324
50 H14 H H14 N N N 0 8.243 0.955 1.433
51 H18 H H18 N N N 0 6.65 -2.986 -0.967
52 H15 H H15 N N N 0 8.566 -0.674 0.793
53 H16 H H16 N N N 0 -6.867 1.797 -0.65
54 H17 H H17 N N N 0 7.778 -2.252 0.198
55 H19 H H19 N N N 0 6.299 -4.013 1.222
56 H20 H H20 N N N 0 6.116 -2.413 1.982
57 H21 H H21 N N N 0 4.889 -2.998 0.833
58 H22 H H22 N N N 0 6.145 -2.33 -2.782
59 H23 H H23 N N N 0 4.802 -1.171 -2.635
60 H24 H H24 N N N 0 6.141 -0.844 -3.761
61 H25 H H25 N N N 0 -2.768 1.705 0.14
62 H26 H H26 N N N 0 -3.125 2.679 -1.352
63 H27 H H27 N N N 0 -3.783 3.6 1.322
64 H28 H H28 N N N 0 -1.221 4.938 1.022
65 H29 H H29 N N N 0 -1.402 3.329 1.848
66 H30 H H30 N N N 0 3.978 -0.017 0.479
67 H32 H H32 N N N 0 -3.78 5.759 0.322



D0S : Chemical Bonds

Total Number of Bonds: 71
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C25 C26 C C doub 1.34 N Y
2 C25 C24 C C sing 1.38 N Y
3 C26 S27 C S sing 1.76 N Y
4 C31 C28 C C sing 1.53 N N
5 C23 C21 C C sing 1.53 N N
6 N22 C28 N C sing 1.47 N N
7 N22 C29 N C sing 1.47 N N
8 N22 C21 N C sing 1.47 N N
9 C24 C10 C C doub 1.35 N Y
10 C29 C30 C C sing 1.53 N N
11 S27 C10 S C sing 1.76 N Y
12 C21 C20 C C sing 1.53 N N
13 C10 C02 C C sing 1.47 N N
14 C02 C01 C C sing 1.41 N Y
15 C02 N03 C N doub 1.32 N Y
16 C20 N19 C N sing 1.46 N N
17 C01 C06 C C doub 1.35 N Y
18 N03 C04 N C sing 1.33 N Y
19 O18 C17 O C doub 1.22 N N
20 N19 C17 N C sing 1.35 N N
21 C17 C15 C C sing 1.48 N N
22 C06 N05 C N sing 1.37 N Y
23 C04 N05 C N sing 1.37 N Y
24 C04 C07 C C doub 1.4 N Y
25 C16 C15 C C doub 1.4 N Y
26 C16 C11 C C sing 1.39 N Y
27 C15 C14 C C sing 1.4 N Y
28 N05 N09 N N sing 1.4 N Y
29 C07 C11 C C sing 1.48 N N
30 C07 C08 C C sing 1.4 N Y
31 C11 N12 C N doub 1.33 N Y
32 C14 C13 C C doub 1.39 N Y
33 N09 C08 N C doub 1.31 N Y
34 N12 C13 N C sing 1.32 N Y
35 C13 N32 C N sing 1.39 N N
36 N32 C33 N C sing 1.48 N N
37 N32 C35 N C sing 1.48 N N
38 C33 C34 C C sing 1.54 N N
39 C35 C34 C C sing 1.54 N N
40 C34 O36 C O sing 1.43 N N
41 C20 H1 C H sing 1.09 N N
42 C20 H2 C H sing 1.09 N N
43 C21 H3 C H sing 1.09 N N
44 C24 H4 C H sing 1.08 N N
45 C26 H5 C H sing 1.08 N N
46 C28 H6 C H sing 1.09 N N
47 C28 H7 C H sing 1.09 N N
48 C01 H8 C H sing 1.08 N N
49 C06 H9 C H sing 1.08 N N
50 C08 H10 C H sing 1.08 N N
51 C14 H11 C H sing 1.08 N N
52 C16 H12 C H sing 1.08 N N
53 C23 H13 C H sing 1.09 N N
54 C23 H14 C H sing 1.09 N N
55 C23 H15 C H sing 1.09 N N
56 C25 H16 C H sing 1.08 N N
57 C29 H17 C H sing 1.09 N N
58 C29 H18 C H sing 1.09 N N
59 C30 H19 C H sing 1.09 N N
60 C30 H20 C H sing 1.09 N N
61 C30 H21 C H sing 1.09 N N
62 C31 H22 C H sing 1.09 N N
63 C31 H23 C H sing 1.09 N N
64 C31 H24 C H sing 1.09 N N
65 C33 H25 C H sing 1.09 N N
66 C33 H26 C H sing 1.09 N N
67 C34 H27 C H sing 1.09 N N
68 C35 H28 C H sing 1.09 N N
69 C35 H29 C H sing 1.09 N N
70 N19 H30 N H sing 0.97 N N
71 O36 H32 O H sing 0.97 N N



D0S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
D0S 6bab Open in New Window Bound ligand 4 1