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JC8 : Summary
Code ![](/pdbe/static/images/help.png)
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JC8
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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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6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-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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C17 H17 F N4 O
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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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312.341 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 |
NC(=O)c1ccc(nc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ncc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4 |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)c1ccc(nc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ncc1C(=O)N)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H17FN4O/c18-16-13(14-3-1-9(7-20-14)17(19)23)5-10(8-21-16)12-6-11-2-4-15(12)22-11/h1,3,5,7-8,11-12,15,22H,2,4,6H2,(H2,19,23)/t11-,12+,15+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OTLVFRDBKUDQLP-YWPYICTPSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (23 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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2019-02-19
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-13
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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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JC8 : Atoms of Molecule
Total Number of Atoms: 40
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C13 |
C |
C1 |
S |
N |
N |
0 |
-5.45 |
-0.195 |
0.693 |
2 |
C14 |
C |
C2 |
N |
N |
N |
0 |
-5.991 |
-1.561 |
0.176 |
3 |
C11 |
C |
C3 |
R |
N |
N |
0 |
-3.149 |
-0.836 |
0.194 |
4 |
F |
F |
F1 |
N |
N |
N |
0 |
0.999 |
2.898 |
-0.053 |
5 |
C10 |
C |
C4 |
N |
Y |
N |
0 |
0.014 |
1.975 |
0.006 |
6 |
C6 |
C |
C5 |
N |
Y |
N |
0 |
0.339 |
0.617 |
0.051 |
7 |
C3 |
C |
C6 |
N |
Y |
N |
0 |
1.754 |
0.179 |
0.033 |
8 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
2.716 |
1.08 |
-0.135 |
9 |
C2 |
C |
C7 |
N |
Y |
N |
0 |
3.986 |
0.739 |
-0.158 |
10 |
C4 |
C |
C8 |
N |
Y |
N |
0 |
2.059 |
-1.172 |
0.199 |
11 |
C5 |
C |
C9 |
N |
Y |
N |
0 |
3.381 |
-1.571 |
0.182 |
12 |
C1 |
C |
C10 |
N |
Y |
N |
0 |
4.37 |
-0.595 |
-0.003 |
13 |
C |
C |
C11 |
N |
N |
N |
0 |
5.798 |
-0.971 |
-0.03 |
14 |
O |
O |
O1 |
N |
N |
N |
0 |
6.122 |
-2.134 |
0.109 |
15 |
N |
N |
N2 |
N |
N |
N |
0 |
6.741 |
-0.025 |
-0.209 |
16 |
N2 |
N |
N3 |
N |
Y |
N |
0 |
-1.246 |
2.364 |
0.028 |
17 |
C9 |
C |
C12 |
N |
Y |
N |
0 |
-2.24 |
1.498 |
0.086 |
18 |
C8 |
C |
C13 |
N |
Y |
N |
0 |
-2.0 |
0.137 |
0.127 |
19 |
C7 |
C |
C14 |
N |
Y |
N |
0 |
-0.694 |
-0.322 |
0.113 |
20 |
C16 |
C |
C15 |
R |
N |
N |
0 |
-4.083 |
-0.678 |
-1.062 |
21 |
C15 |
C |
C16 |
N |
N |
N |
0 |
-5.061 |
-1.89 |
-1.018 |
22 |
N3 |
N |
N4 |
N |
N |
N |
0 |
-4.982 |
0.436 |
-0.592 |
23 |
C12 |
C |
C17 |
N |
N |
N |
0 |
-4.088 |
-0.513 |
1.382 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-6.15 |
0.395 |
1.285 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.907 |
-2.325 |
0.949 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-7.024 |
-1.464 |
-0.158 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.78 |
-1.859 |
0.271 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
4.741 |
1.5 |
-0.297 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.271 |
-1.897 |
0.34 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.647 |
-2.61 |
0.308 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
6.482 |
0.904 |
-0.32 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
7.678 |
-0.272 |
-0.226 |
33 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.258 |
1.859 |
0.102 |
34 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.479 |
-1.38 |
0.148 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.572 |
-0.517 |
-2.012 |
36 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.516 |
-2.816 |
-0.837 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-5.634 |
-1.955 |
-1.944 |
38 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-5.751 |
0.561 |
-1.234 |
39 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-3.729 |
0.358 |
1.929 |
40 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-4.178 |
-1.374 |
2.045 |
JC8 : Chemical Bonds
Total Number of Bonds: 43
JC8 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
JC8 |
6qqo ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724250905807) |
Bound ligand
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10 |
1 |
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