![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
6NM : Summary
Code ![](/pdbe/static/images/help.png)
|
6NM
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C15 H10 F3 N3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
289.255 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
FC(F)(F)c1cccc(c1)c2[nH]ncc2c3ccncc3 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)C(F)(F)F)c2c(cn[nH]2)c3ccncc3 |
Canonical SMILES
|
CACTVS |
3.385 |
FC(F)(F)c1cccc(c1)c2[nH]ncc2c3ccncc3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)C(F)(F)F)c2c(cn[nH]2)c3ccncc3 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H10F3N3/c16-15(17,18)12-3-1-2-11(8-12)14-13(9-20-21-14)10-4-6-19-7-5-10/h1-9H,(H,20,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UZOPNNYVHHABCA-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
31 (21 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2015-03-03
|
Last modified at ![](/pdbe/static/images/help.png)
|
2015-05-08
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
6NM : Atoms of Molecule
Total Number of Atoms: 31
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
1.711 |
2.476 |
-1.465 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
0.377 |
2.502 |
-1.112 |
3 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
2.552 |
1.515 |
-0.933 |
4 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-2.289 |
-1.942 |
0.805 |
5 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
-1.518 |
-1.247 |
-1.359 |
6 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
0.731 |
0.589 |
0.318 |
7 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-1.957 |
-3.235 |
0.458 |
8 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
-1.216 |
-2.566 |
-1.624 |
9 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-3.667 |
0.967 |
0.628 |
10 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-0.123 |
1.556 |
-0.215 |
11 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-2.069 |
-0.914 |
-0.117 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-2.411 |
0.49 |
0.213 |
13 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
2.062 |
0.574 |
-0.044 |
14 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-1.55 |
1.579 |
0.168 |
15 |
C7 |
C |
C7 |
N |
N |
N |
0 |
2.986 |
-0.469 |
0.53 |
16 |
N19 |
N |
N19 |
N |
Y |
N |
0 |
-1.439 |
-3.506 |
-0.725 |
17 |
N15 |
N |
N15 |
N |
Y |
N |
0 |
-2.27 |
2.671 |
0.545 |
18 |
N14 |
N |
N14 |
N |
Y |
N |
0 |
-3.577 |
2.256 |
0.822 |
19 |
F8 |
F |
F8 |
N |
N |
N |
0 |
4.275 |
-0.283 |
0.019 |
20 |
F9 |
F |
F9 |
N |
N |
N |
0 |
3.015 |
-0.35 |
1.924 |
21 |
F10 |
F |
F10 |
N |
N |
N |
0 |
2.525 |
-1.743 |
0.181 |
22 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.098 |
3.204 |
-2.162 |
23 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-0.278 |
3.253 |
-1.528 |
24 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.594 |
1.499 |
-1.214 |
25 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-2.717 |
-1.728 |
1.774 |
26 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-2.124 |
-4.036 |
1.163 |
27 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-1.332 |
-0.483 |
-2.099 |
28 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-0.791 |
-2.833 |
-2.58 |
29 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.351 |
-0.145 |
1.012 |
30 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.557 |
0.37 |
0.759 |
31 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-1.935 |
3.579 |
0.61 |
6NM : Chemical Bonds
Total Number of Bonds: 33
6NM : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
6NM |
5akh ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725146910413) |
Bound ligand
|
1 |
1 |
|