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0B5 : Summary
Code ![](/pdbe/static/images/help.png)
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0B5
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C19 H18 F5 N5 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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459.37 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(F)(F)[CH]1OC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(C(C(OC(=N1)N)C(C)(F)F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF |
Canonical SMILES
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CACTVS |
3.385 |
CC(F)(F)[C@H]1OC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@]1([C@H]([C@H](OC(=N1)N)C(C)(F)F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DKIWJWSKVCKJPV-RLFYNMQTSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (32 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-09-28
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Last modified at ![](/pdbe/static/images/help.png)
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2018-08-03
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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0B5 : 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 |
F4 |
F |
F1 |
N |
N |
N |
0 |
-3.355 |
2.901 |
0.618 |
2 |
C18 |
C |
C1 |
N |
Y |
N |
0 |
-2.132 |
2.399 |
0.337 |
3 |
C7 |
C |
C2 |
N |
Y |
N |
0 |
-2.006 |
1.339 |
-0.545 |
4 |
C1 |
C |
C3 |
R |
N |
N |
0 |
-3.232 |
0.746 |
-1.19 |
5 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-2.836 |
-0.35 |
-2.071 |
6 |
C6 |
C |
C4 |
N |
N |
N |
0 |
-2.953 |
-1.593 |
-1.751 |
7 |
N |
N |
N2 |
N |
N |
N |
0 |
-2.536 |
-2.536 |
-2.657 |
8 |
O |
O |
O1 |
N |
N |
N |
0 |
-3.461 |
-2.019 |
-0.58 |
9 |
C3 |
C |
C5 |
S |
N |
N |
0 |
-3.569 |
-1.062 |
0.479 |
10 |
C4 |
C |
C6 |
N |
N |
N |
0 |
-4.476 |
-1.611 |
1.582 |
11 |
F1 |
F |
F2 |
N |
N |
N |
0 |
-4.486 |
-0.722 |
2.662 |
12 |
F2 |
F |
F3 |
N |
N |
N |
0 |
-5.776 |
-1.757 |
1.087 |
13 |
C5 |
C |
C7 |
N |
N |
N |
0 |
-3.95 |
-2.971 |
2.045 |
14 |
C2 |
C |
C8 |
R |
N |
N |
0 |
-4.177 |
0.222 |
-0.104 |
15 |
F |
F |
F4 |
N |
N |
N |
0 |
-5.428 |
-0.058 |
-0.662 |
16 |
C |
C |
C9 |
N |
N |
N |
0 |
-3.947 |
1.823 |
-2.009 |
17 |
C17 |
C |
C10 |
N |
Y |
N |
0 |
-1.007 |
2.95 |
0.926 |
18 |
C16 |
C |
C11 |
N |
Y |
N |
0 |
0.244 |
2.439 |
0.64 |
19 |
C9 |
C |
C12 |
N |
Y |
N |
0 |
0.373 |
1.372 |
-0.24 |
20 |
C8 |
C |
C13 |
N |
Y |
N |
0 |
-0.757 |
0.825 |
-0.834 |
21 |
N2 |
N |
N3 |
N |
N |
N |
0 |
1.639 |
0.853 |
-0.531 |
22 |
C10 |
C |
C14 |
N |
N |
N |
0 |
2.6 |
0.849 |
0.414 |
23 |
O2 |
O |
O2 |
N |
N |
N |
0 |
2.34 |
1.207 |
1.546 |
24 |
C11 |
C |
C15 |
N |
Y |
N |
0 |
3.97 |
0.409 |
0.074 |
25 |
C15 |
C |
C16 |
N |
Y |
N |
0 |
4.964 |
0.404 |
1.051 |
26 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
6.187 |
0.011 |
0.745 |
27 |
C13 |
C |
C17 |
N |
Y |
N |
0 |
6.469 |
-0.379 |
-0.49 |
28 |
C12 |
C |
C18 |
N |
Y |
N |
0 |
5.474 |
-0.375 |
-1.469 |
29 |
N3 |
N |
N5 |
N |
Y |
N |
0 |
4.254 |
0.011 |
-1.166 |
30 |
O1 |
O |
O3 |
N |
N |
N |
0 |
7.725 |
-0.782 |
-0.803 |
31 |
C14 |
C |
C19 |
N |
N |
N |
0 |
8.693 |
-0.76 |
0.248 |
32 |
F3 |
F |
F5 |
N |
N |
N |
0 |
8.465 |
-1.834 |
1.115 |
33 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.165 |
-2.259 |
-3.51 |
34 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.611 |
-3.48 |
-2.445 |
35 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-2.58 |
-0.85 |
0.886 |
36 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.942 |
-3.663 |
1.203 |
37 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.937 |
-2.856 |
2.431 |
38 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-4.596 |
-3.362 |
2.831 |
39 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.283 |
0.969 |
0.683 |
40 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.276 |
2.199 |
-2.78 |
41 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.834 |
1.395 |
-2.476 |
42 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-4.242 |
2.642 |
-1.352 |
43 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.107 |
3.78 |
1.61 |
44 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.122 |
2.869 |
1.1 |
45 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-0.659 |
-0.002 |
-1.522 |
46 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.825 |
0.496 |
-1.414 |
47 |
H15 |
H |
H15 |
N |
N |
N |
0 |
4.734 |
0.722 |
2.057 |
48 |
H16 |
H |
H16 |
N |
N |
N |
0 |
5.705 |
-0.693 |
-2.475 |
49 |
H17 |
H |
H17 |
N |
N |
N |
0 |
9.693 |
-0.843 |
-0.178 |
50 |
H18 |
H |
H18 |
N |
N |
N |
0 |
8.61 |
0.176 |
0.8 |
0B5 : Chemical Bonds
Total Number of Bonds: 52
0B5 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0B5 |
5ygx ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724440875649) |
Bound ligand
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1 |
1 |
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