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1DQ : Summary
Code ![](/pdbe/static/images/help.png)
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1DQ
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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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5-(trifluoromethyl)-1H-imidazole
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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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C4 H3 F3 N2
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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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136.075 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
FC(F)(F)c1cncn1 |
SMILES
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CACTVS |
3.370 |
FC(F)(F)c1[nH]cnc1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1c([nH]cn1)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.370 |
FC(F)(F)c1[nH]cnc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1c([nH]cn1)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DFLGRTIPTPCKPJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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12 (9 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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2012-12-13
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Last modified at ![](/pdbe/static/images/help.png)
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2013-03-22
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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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1DQ : Atoms of Molecule
Total Number of Atoms: 12
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
FAA |
F |
FAA |
N |
N |
N |
0 |
-1.579 |
1.149 |
0.661 |
2 |
CAI |
C |
CAI |
N |
N |
N |
0 |
-1.13 |
0.001 |
0.0 |
3 |
FAB |
F |
FAB |
N |
N |
N |
0 |
-1.615 |
-1.135 |
0.658 |
4 |
FAC |
F |
FAC |
N |
N |
N |
0 |
-1.595 |
0.011 |
-1.319 |
5 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
0.377 |
-0.023 |
0.001 |
6 |
CAE |
C |
CAE |
N |
Y |
N |
0 |
1.163 |
-1.116 |
-0.001 |
7 |
NAG |
N |
NAG |
N |
Y |
N |
0 |
2.441 |
-0.709 |
0.0 |
8 |
CAD |
C |
CAD |
N |
Y |
N |
0 |
2.477 |
0.595 |
0.002 |
9 |
NAF |
N |
NAF |
N |
Y |
N |
0 |
1.21 |
1.064 |
-0.002 |
10 |
H1 |
H |
H1 |
N |
N |
N |
0 |
0.823 |
-2.141 |
-0.003 |
11 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.371 |
1.2 |
0.004 |
12 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.941 |
1.995 |
-0.002 |
1DQ : Chemical Bonds
Total Number of Bonds: 12
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
FAB |
CAI |
F |
C |
sing |
1.4 |
N |
N |
2 |
NAF |
CAD |
N |
C |
sing |
1.35 |
N |
Y |
3 |
NAF |
CAH |
N |
C |
sing |
1.37 |
N |
Y |
4 |
CAD |
NAG |
C |
N |
doub |
1.3 |
N |
Y |
5 |
CAH |
CAI |
C |
C |
sing |
1.51 |
N |
N |
6 |
CAH |
CAE |
C |
C |
doub |
1.35 |
N |
Y |
7 |
CAI |
FAC |
C |
F |
sing |
1.4 |
N |
N |
8 |
CAI |
FAA |
C |
F |
sing |
1.4 |
N |
N |
9 |
NAG |
CAE |
N |
C |
sing |
1.34 |
N |
Y |
10 |
CAE |
H1 |
C |
H |
sing |
1.08 |
N |
N |
11 |
CAD |
H3 |
C |
H |
sing |
1.08 |
N |
N |
12 |
NAF |
H4 |
N |
H |
sing |
0.97 |
N |
N |
1DQ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1DQ |
4i7q ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724117298147) |
Bound ligand
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2 |
1 |
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