Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6NM : Summary

Code

6NM

One-letter code

X

Molecule name

4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine

Formula

C15 H10 F3 N3

Formal charge

0

Molecular weight

289.255 Da

SMILES

TypeProgramVersionDescriptor
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

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

UZOPNNYVHHABCA-UHFFFAOYSA-N
6NM

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-03

Last modified at

2015-05-08

Status

Released

Obsoleted

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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.38 N Y
2 C1 C6 C C doub 1.38 N Y
3 C2 C3 C C doub 1.4 N Y
4 C6 C5 C C sing 1.38 N Y
5 C17 C18 C C doub 1.38 N Y
6 C17 C16 C C sing 1.4 N Y
7 C21 C20 C C sing 1.38 N Y
8 C21 C16 C C doub 1.4 N Y
9 C4 C3 C C sing 1.4 N Y
10 C4 C5 C C doub 1.38 N Y
11 C18 N19 C N sing 1.32 N Y
12 C20 N19 C N doub 1.32 N Y
13 C13 C12 C C sing 1.41 N Y
14 C13 N14 C N doub 1.31 N Y
15 C3 C11 C C sing 1.48 N N
16 C16 C12 C C sing 1.48 N N
17 C12 C11 C C doub 1.39 N Y
18 C5 C7 C C sing 1.51 N N
19 C11 N15 C N sing 1.36 N Y
20 C7 F8 C F sing 1.4 N N
21 C7 F9 C F sing 1.4 N N
22 C7 F10 C F sing 1.4 N N
23 N15 N14 N N sing 1.4 N Y
24 C1 H1 C H sing 1.08 N N
25 C2 H2 C H sing 1.08 N N
26 C6 H6 C H sing 1.08 N N
27 C17 H17 C H sing 1.08 N N
28 C18 H18 C H sing 1.08 N N
29 C21 H21 C H sing 1.08 N N
30 C20 H20 C H sing 1.08 N N
31 C4 H4 C H sing 1.08 N N
32 C13 H13 C H sing 1.08 N N
33 N15 H15 N H sing 0.97 N N



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 Bound ligand 1 1