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JDL : Summary
Code ![](/pdbe/static/images/help.png)
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JDL
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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-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
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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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C11 H12 F N3
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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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205.231 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 |
CN1Cc2cc(F)cc3CCN(C1=N)c23 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1Cc2cc(cc3c2N(C1=N)CC3)F |
Canonical SMILES
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CACTVS |
3.385 |
CN1Cc2cc(F)cc3CCN(C1=N)c23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
[H]/N=C\1/N(Cc2cc(cc3c2N1CC3)F)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H12FN3/c1-14-6-8-5-9(12)4-7-2-3-15(10(7)8)11(14)13/h4-5,13H,2-3,6H2,1H3/b13-11- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FHPIUPDPCMWKJY-QBFSEMIESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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27 (15 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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2021-05-21
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Last modified at ![](/pdbe/static/images/help.png)
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2022-05-13
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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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JDL : Atoms of Molecule
Total Number of Atoms: 27
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C9 |
C |
C1 |
N |
Y |
N |
0 |
-2.462 |
0.85 |
-0.15 |
2 |
C12 |
C |
C2 |
N |
Y |
N |
0 |
-1.708 |
-1.422 |
0.191 |
3 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-1.155 |
1.298 |
-0.114 |
4 |
C13 |
C |
C4 |
N |
Y |
N |
0 |
-0.41 |
-0.983 |
0.226 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-0.15 |
0.38 |
0.067 |
6 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
-2.733 |
-0.502 |
0.003 |
7 |
C3 |
C |
C7 |
N |
N |
N |
0 |
2.233 |
0.134 |
0.193 |
8 |
C7 |
C |
C8 |
N |
N |
N |
0 |
-0.514 |
2.661 |
-0.238 |
9 |
C14 |
C |
C9 |
N |
N |
N |
0 |
0.788 |
-1.87 |
0.45 |
10 |
C8 |
C |
C10 |
N |
N |
N |
0 |
1.004 |
2.397 |
-0.118 |
11 |
C1 |
C |
C11 |
N |
N |
N |
0 |
2.939 |
-1.968 |
-0.902 |
12 |
N4 |
N |
N1 |
N |
N |
N |
0 |
1.132 |
0.962 |
0.054 |
13 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.271 |
1.552 |
-0.292 |
14 |
N2 |
N |
N2 |
N |
N |
N |
0 |
1.992 |
-1.209 |
-0.082 |
15 |
N15 |
N |
N3 |
N |
N |
N |
0 |
3.405 |
0.579 |
0.553 |
16 |
F11 |
F |
F1 |
N |
N |
N |
0 |
-4.013 |
-0.931 |
-0.032 |
17 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.933 |
-2.472 |
0.308 |
18 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.747 |
3.103 |
-1.207 |
19 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.913 |
-2.049 |
1.518 |
20 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.638 |
-2.82 |
-0.063 |
21 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.515 |
2.715 |
-1.026 |
22 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.761 |
-1.319 |
-1.203 |
23 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.331 |
-2.806 |
-0.325 |
24 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.431 |
-2.345 |
-1.79 |
25 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.53 |
1.523 |
0.735 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.852 |
3.314 |
0.567 |
27 |
H15 |
H |
H15 |
N |
N |
N |
0 |
1.411 |
2.92 |
0.747 |
JDL : Chemical Bonds
Total Number of Bonds: 29
JDL : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
JDL |
7eu5 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723551097729) |
Bound ligand
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4 |
1 |
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