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8JC : Summary
Code
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8JC
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One-letter code
|
X
|
Molecule name
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N-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
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Systematic names
|
|
Formula
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C27 H28 F3 N7 O3
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Formal charge
|
0
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Molecular weight
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555.552 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(C)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(=O)N1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4cccc(c4)NC(=O)C=C)C(F)(F)F |
Canonical SMILES
|
CACTVS |
3.385 |
COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(C)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(=O)N1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4cccc(c4)NC(=O)C=C)C(F)(F)F |
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IUPAC InChI | InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) |
IUPAC InChI key | HUFOZJXAKZVRNJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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68 (40 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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2017-07-14
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Last modified at
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2024-09-27
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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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8JC : Atoms of Molecule
Total Number of Atoms: 68
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-2.465 |
1.015 |
-0.327 |
2 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-1.836 |
2.26 |
-0.403 |
3 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-0.457 |
2.306 |
-0.334 |
4 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
0.224 |
1.177 |
-0.2 |
5 |
N3 |
N |
N2 |
N |
Y |
N |
0 |
-1.72 |
-0.077 |
-0.193 |
6 |
C2 |
C |
C4 |
N |
Y |
N |
0 |
-0.4 |
0.01 |
-0.131 |
7 |
CAA |
C |
C5 |
N |
N |
N |
0 |
2.913 |
-4.225 |
-1.268 |
8 |
CAB |
C |
C6 |
N |
N |
N |
0 |
10.271 |
0.552 |
-1.158 |
9 |
CAK |
C |
C7 |
N |
Y |
N |
0 |
-4.451 |
-2.627 |
-1.14 |
10 |
CAL |
C |
C8 |
N |
Y |
N |
0 |
-5.671 |
-2.826 |
-0.524 |
11 |
CAM |
C |
C9 |
N |
Y |
N |
0 |
-3.845 |
-1.386 |
-1.096 |
12 |
CAN |
C |
C10 |
N |
Y |
N |
0 |
3.663 |
0.124 |
0.979 |
13 |
CAO |
C |
C11 |
N |
Y |
N |
0 |
2.294 |
0.045 |
0.8 |
14 |
CAQ |
C |
C12 |
N |
Y |
N |
0 |
-5.692 |
-0.528 |
0.182 |
15 |
CAR |
C |
C13 |
N |
Y |
N |
0 |
3.927 |
-2.029 |
-0.062 |
16 |
CAS |
C |
C14 |
N |
N |
N |
0 |
-10.609 |
-0.177 |
1.52 |
17 |
CAT |
C |
C15 |
N |
N |
N |
0 |
-9.708 |
-1.155 |
1.507 |
18 |
CAU |
C |
C16 |
N |
N |
N |
0 |
7.733 |
0.409 |
1.72 |
19 |
CAV |
C |
C17 |
N |
N |
N |
0 |
8.08 |
-1.067 |
-0.298 |
20 |
CAW |
C |
C18 |
N |
N |
N |
0 |
6.238 |
0.434 |
1.383 |
21 |
CAX |
C |
C19 |
N |
N |
N |
0 |
6.572 |
-0.984 |
-0.556 |
22 |
CBG |
C |
C20 |
N |
N |
N |
0 |
9.515 |
0.882 |
0.103 |
23 |
CBH |
C |
C21 |
N |
N |
N |
0 |
-8.448 |
-0.984 |
0.768 |
24 |
CBI |
C |
C22 |
N |
Y |
N |
0 |
-6.295 |
-1.776 |
0.139 |
25 |
CBJ |
C |
C23 |
N |
Y |
N |
0 |
-4.461 |
-0.334 |
-0.43 |
26 |
CBK |
C |
C24 |
N |
Y |
N |
0 |
4.482 |
-0.91 |
0.546 |
27 |
CBM |
C |
C25 |
N |
Y |
N |
0 |
1.737 |
-1.067 |
0.189 |
28 |
CBN |
C |
C26 |
N |
Y |
N |
0 |
2.557 |
-2.106 |
-0.247 |
29 |
CBT |
C |
C27 |
N |
N |
N |
0 |
-2.643 |
3.523 |
-0.555 |
30 |
FAG |
F |
F1 |
N |
N |
N |
0 |
-1.781 |
4.624 |
-0.606 |
31 |
FAH |
F |
F2 |
N |
N |
N |
0 |
-3.389 |
3.46 |
-1.737 |
32 |
FAI |
F |
F3 |
N |
N |
N |
0 |
-3.508 |
3.659 |
0.536 |
33 |
NBB |
N |
N3 |
N |
N |
N |
0 |
-7.535 |
-1.976 |
0.755 |
34 |
NBC |
N |
N4 |
N |
N |
N |
0 |
-3.847 |
0.921 |
-0.386 |
35 |
NBD |
N |
N5 |
N |
N |
N |
0 |
0.348 |
-1.147 |
0.008 |
36 |
NBR |
N |
N6 |
N |
N |
N |
0 |
8.484 |
0.105 |
0.493 |
37 |
NBS |
N |
N7 |
N |
N |
N |
0 |
5.867 |
-0.825 |
0.723 |
38 |
OAE |
O |
O1 |
N |
N |
N |
0 |
9.834 |
1.845 |
0.768 |
39 |
OAF |
O |
O2 |
N |
N |
N |
0 |
-8.229 |
0.052 |
0.17 |
40 |
OBE |
O |
O3 |
N |
N |
N |
0 |
2.012 |
-3.198 |
-0.847 |
41 |
H1 |
H |
H1 |
N |
N |
N |
0 |
0.06 |
3.252 |
-0.39 |
42 |
H2 |
H |
H2 |
N |
N |
N |
0 |
3.619 |
-3.815 |
-1.99 |
43 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.457 |
-4.607 |
-0.404 |
44 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.349 |
-5.035 |
-1.73 |
45 |
H5 |
H |
H5 |
N |
N |
N |
0 |
9.588 |
0.575 |
-2.007 |
46 |
H6 |
H |
H6 |
N |
N |
N |
0 |
11.063 |
1.286 |
-1.309 |
47 |
H7 |
H |
H7 |
N |
N |
N |
0 |
10.708 |
-0.442 |
-1.07 |
48 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.968 |
-3.445 |
-1.655 |
49 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-6.14 |
-3.798 |
-0.558 |
50 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.891 |
-1.234 |
-1.58 |
51 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.096 |
0.993 |
1.451 |
52 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.659 |
0.85 |
1.138 |
53 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-6.175 |
0.29 |
0.696 |
54 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.564 |
-2.833 |
-0.399 |
55 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-11.534 |
-0.302 |
2.063 |
56 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-10.415 |
0.743 |
0.989 |
57 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-9.902 |
-2.075 |
2.039 |
58 |
H20 |
H |
H20 |
N |
N |
N |
0 |
8.037 |
1.382 |
2.105 |
59 |
H21 |
H |
H21 |
N |
N |
N |
0 |
7.929 |
-0.359 |
2.469 |
60 |
H22 |
H |
H22 |
N |
N |
N |
0 |
8.307 |
-1.978 |
0.255 |
61 |
H23 |
H |
H23 |
N |
N |
N |
0 |
8.615 |
-1.073 |
-1.248 |
62 |
H24 |
H |
H24 |
N |
N |
N |
0 |
5.66 |
0.548 |
2.3 |
63 |
H25 |
H |
H25 |
N |
N |
N |
0 |
6.03 |
1.269 |
0.715 |
64 |
H26 |
H |
H26 |
N |
N |
N |
0 |
6.359 |
-0.128 |
-1.197 |
65 |
H27 |
H |
H27 |
N |
N |
N |
0 |
6.236 |
-1.898 |
-1.046 |
66 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-7.738 |
-2.828 |
1.171 |
67 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-4.388 |
1.726 |
-0.395 |
68 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-0.089 |
-2.013 |
-0.019 |
8JC : Chemical Bonds
Total Number of Bonds: 71
8JC : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
8JC |
5xdk |
Bound ligand
|
1 |
1 |
8JC |
5xdl |
Bound ligand
|
1 |
1 |
|