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13J : Summary
Code
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13J
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One-letter code
|
X
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Molecule name
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3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
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Systematic names
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Formula
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C29 H33 N7 O2
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Formal charge
|
0
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Molecular weight
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511.618 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5 |
SMILES
|
CACTVS |
3.370 |
CCC(=O)N1CCC[CH](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(ncn3)N |
Canonical SMILES
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CACTVS |
3.370 |
CCC(=O)N1CCC[C@@H](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCC(=O)N1CCC[C@@H](C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(ncn3)N |
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IUPAC InChI | InChI=1S/C29H33N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h5,7-8,10-13,15,17-18,23H,4,6,9,14,16H2,1-3H3,(H,33,38)(H2,30,31,32)/t23-/m0/s1 |
IUPAC InChI key | OQUNLLPGZMGVNR-QHCPKHFHSA-N |
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wwPDB Information |
Atom count
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71 (38 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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2012-10-03
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Last modified at
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2012-11-09
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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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13J : Atoms of Molecule
Total Number of Atoms: 71
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-6.587 |
2.191 |
-0.048 |
2 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-6.992 |
-0.529 |
0.273 |
3 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-5.521 |
1.372 |
0.266 |
4 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
4.615 |
-3.738 |
-1.36 |
5 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-7.852 |
1.655 |
-0.201 |
6 |
C20 |
C |
C20 |
N |
N |
N |
0 |
4.536 |
2.779 |
-2.057 |
7 |
C21 |
C |
C21 |
N |
N |
N |
0 |
3.571 |
1.627 |
-1.768 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-0.979 |
-1.07 |
0.209 |
9 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-3.411 |
-0.547 |
0.268 |
10 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
3.582 |
-1.772 |
-0.758 |
11 |
C19 |
C |
C19 |
N |
N |
N |
0 |
6.462 |
2.809 |
0.901 |
12 |
C26 |
C |
C26 |
N |
N |
N |
0 |
-9.626 |
2.109 |
-1.874 |
13 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-1.351 |
-3.181 |
1.984 |
14 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-0.086 |
-2.896 |
1.507 |
15 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-2.431 |
-2.416 |
1.592 |
16 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-8.054 |
0.296 |
-0.04 |
17 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
2.445 |
-2.509 |
-0.378 |
18 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
0.107 |
-1.84 |
0.617 |
19 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-2.252 |
-1.358 |
0.697 |
20 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-5.719 |
0.006 |
0.423 |
21 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
1.465 |
-1.537 |
0.106 |
22 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
2.468 |
-3.905 |
-0.529 |
23 |
C22 |
C |
C22 |
N |
N |
N |
0 |
4.818 |
3.542 |
-0.759 |
24 |
C23 |
C |
C23 |
N |
N |
N |
0 |
4.492 |
1.398 |
0.542 |
25 |
C24 |
C |
C24 |
S |
N |
N |
0 |
4.213 |
0.66 |
-0.771 |
26 |
C25 |
C |
C25 |
N |
N |
N |
0 |
8.538 |
4.043 |
1.461 |
27 |
C27 |
C |
C27 |
N |
N |
N |
0 |
-10.07 |
2.462 |
0.56 |
28 |
C28 |
C |
C28 |
N |
N |
N |
0 |
7.279 |
4.037 |
0.592 |
29 |
C29 |
C |
C29 |
N |
N |
N |
0 |
-9.013 |
2.552 |
-0.543 |
30 |
N30 |
N |
N30 |
N |
Y |
N |
0 |
4.637 |
-2.429 |
-1.241 |
31 |
N31 |
N |
N31 |
N |
Y |
N |
0 |
3.568 |
-4.468 |
-1.02 |
32 |
N32 |
N |
N32 |
N |
Y |
N |
0 |
2.01 |
-0.348 |
0.006 |
33 |
N33 |
N |
N33 |
N |
Y |
N |
0 |
3.303 |
-0.46 |
-0.519 |
34 |
N34 |
N |
N34 |
N |
N |
N |
0 |
5.301 |
2.592 |
0.252 |
35 |
N35 |
N |
N35 |
N |
N |
N |
0 |
1.378 |
-4.674 |
-0.171 |
36 |
N36 |
N |
N36 |
N |
N |
N |
0 |
-4.642 |
-0.827 |
0.741 |
37 |
O37 |
O |
O37 |
N |
N |
N |
0 |
-3.254 |
0.373 |
-0.511 |
38 |
O38 |
O |
O38 |
N |
N |
N |
0 |
6.849 |
2.017 |
1.734 |
39 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-6.433 |
3.253 |
-0.17 |
40 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-7.15 |
-1.591 |
0.395 |
41 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-4.533 |
1.792 |
0.389 |
42 |
H4 |
H |
H4 |
N |
N |
N |
0 |
5.488 |
-4.237 |
-1.756 |
43 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.469 |
2.381 |
-2.456 |
44 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.087 |
3.454 |
-2.786 |
45 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.648 |
2.023 |
-1.347 |
46 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.349 |
1.097 |
-2.695 |
47 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.835 |
-0.251 |
-0.48 |
48 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-10.466 |
2.758 |
-2.121 |
49 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-8.873 |
2.173 |
-2.659 |
50 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-9.975 |
1.08 |
-1.788 |
51 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.494 |
-4.0 |
2.672 |
52 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.755 |
-3.499 |
1.818 |
53 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.417 |
-2.643 |
1.968 |
54 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-9.043 |
-0.12 |
-0.161 |
55 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.579 |
4.301 |
-0.94 |
56 |
H18 |
H |
H18 |
N |
N |
N |
0 |
3.903 |
4.018 |
-0.409 |
57 |
H19 |
H |
H19 |
N |
N |
N |
0 |
3.55 |
1.697 |
1.0 |
58 |
H20 |
H |
H20 |
N |
N |
N |
0 |
5.039 |
0.743 |
1.221 |
59 |
H21 |
H |
H21 |
N |
N |
N |
0 |
5.15 |
0.282 |
-1.182 |
60 |
H22 |
H |
H22 |
N |
N |
N |
0 |
8.254 |
4.051 |
2.513 |
61 |
H23 |
H |
H23 |
N |
N |
N |
0 |
9.129 |
3.152 |
1.25 |
62 |
H24 |
H |
H24 |
N |
N |
N |
0 |
9.129 |
4.931 |
1.238 |
63 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-9.633 |
2.778 |
1.507 |
64 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-10.91 |
3.111 |
0.312 |
65 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-10.419 |
1.433 |
0.645 |
66 |
H28 |
H |
H28 |
N |
N |
N |
0 |
7.563 |
4.03 |
-0.46 |
67 |
H29 |
H |
H29 |
N |
N |
N |
0 |
6.688 |
4.929 |
0.803 |
68 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-8.664 |
3.581 |
-0.629 |
69 |
H31 |
H |
H31 |
N |
N |
N |
0 |
0.513 |
-4.256 |
-0.035 |
70 |
H32 |
H |
H32 |
N |
N |
N |
0 |
1.477 |
-5.632 |
-0.056 |
71 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-4.78 |
-1.606 |
1.302 |
13J : Chemical Bonds
Total Number of Bonds: 75
13J : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
13J |
4hcv |
Bound ligand
|
1 |
1 |
|