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D0S : Summary
Code
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D0S
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One-letter code
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X
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Molecule name
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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
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Systematic names
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Formula
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C26 H31 N7 O2 S
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Formal charge
|
0
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Molecular weight
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505.635 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c5(c4ccn3c(c(c2nc(N1CC(O)C1)cc(C(NCC(C)N(CC)CC)=O)c2)cn3)n4)cccs5 |
SMILES
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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
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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 |
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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 |
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wwPDB Information |
Atom count
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67 (36 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2017-10-13
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Last modified at
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2017-11-24
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Status
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Released
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Obsoleted
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Not Assigned
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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
D0S : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
D0S |
6bab |
Bound ligand
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4 |
1 |
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