Chemical Components in the PDB

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09K : Summary

Code

09K

One-letter code

X

Molecule name

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
OpenEye OEToolkits 1.7.2 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(trifluoromethyloxy)phenyl]ethanamide

Formula

C15 H14 F3 N3 O2

Formal charge

0

Molecular weight

325.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Oc1ccc(cc1)CC(=O)Nc2cc(nn2)C3CC3
SMILES CACTVS 3.370 FC(F)(F)Oc1ccc(CC(=O)Nc2[nH]nc(c2)C3CC3)cc1
SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc(n[nH]2)C3CC3)OC(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)Oc1ccc(CC(=O)Nc2[nH]nc(c2)C3CC3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc(n[nH]2)C3CC3)OC(F)(F)F

IUPAC InChI

InChI=1S/C15H14F3N3O2/c16-15(17,18)23-11-5-1-9(2-6-11)7-14(22)19-13-8-12(20-21-13)10-3-4-10/h1-2,5-6,8,10H,3-4,7H2,(H2,19,20,21,22)

IUPAC InChI key

YFXWYMXXKFMSOB-UHFFFAOYSA-N
09K

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-05

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned



09K : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -5.134 0.991 -0.161
2 C10 C C10 N Y N 0 3.782 -1.146 -0.22
3 C11 C C11 N Y N 0 5.047 0.646 0.18
4 C12 C C12 N Y N 0 3.737 0.161 0.159
5 C13 C C13 N N N 0 5.463 2.049 0.541
6 C14 C C14 N N N 0 5.423 3.105 -0.565
7 C15 C C15 N N N 0 4.378 3.127 0.553
8 C2 C C2 N Y N 0 -3.335 -0.349 0.627
9 C3 C C3 N Y N 0 -2.85 -0.363 -0.672
10 C4 C C4 N Y N 0 -1.688 -1.048 -0.967
11 C5 C C5 N Y N 0 -1.007 -1.719 0.032
12 C6 C C6 N Y N 0 -1.488 -1.707 1.328
13 C7 C C7 N Y N 0 -2.647 -1.018 1.629
14 C8 C C8 N N N 0 0.261 -2.466 -0.293
15 C9 C C9 N N N 0 1.442 -1.545 -0.131
16 F1 F F1 N N N 0 -5.488 0.056 -1.139
17 F2 F F2 N N N 0 -4.269 1.941 -0.716
18 F3 F F3 N N N 0 -6.285 1.629 0.313
19 H12 H H12 N N N 0 2.846 0.724 0.398
20 H13 H H13 N N N 0 6.258 2.127 1.283
21 H14 H H14 N N N 0 6.191 3.878 -0.551
22 H14A H H14A N N N 0 5.095 2.785 -1.555
23 H15 H H15 N N N 0 3.362 2.821 0.299
24 H15A H H15A N N N 0 4.458 3.914 1.302
25 H3 H H3 N N N 0 -3.382 0.16 -1.453
26 H4 H H4 N N N 0 -1.31 -1.06 -1.979
27 H6 H H6 N N N 0 -0.955 -2.232 2.106
28 H7 H H7 N N N 0 -3.02 -1.005 2.643
29 H8 H H8 N N N 0 0.366 -3.314 0.384
30 H8A H H8A N N N 0 0.218 -2.825 -1.321
31 HN1 H HN1 N N N 0 2.825 -2.918 -0.645
32 HN2 H HN2 N N N 0 5.417 -2.332 -0.704
33 N1 N N1 N N N 0 2.689 -1.999 -0.37
34 N2 N N2 N Y N 0 5.08 -1.466 -0.426
35 N3 N N3 N Y N 0 5.851 -0.325 -0.171
36 O1 O O1 N N N 0 -4.478 0.325 0.92
37 O2 O O2 N N N 0 1.271 -0.394 0.214



09K : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.43 N N
2 F3 C1 F C sing 1.4 N N
3 C1 F1 C F sing 1.4 N N
4 C1 F2 C F sing 1.4 N N
5 C9 N1 C N sing 1.35 N N
6 C10 N1 C N sing 1.39 N N
7 N1 HN1 N H sing 0.97 N N
8 C2 O1 C O sing 1.36 N N
9 C3 C2 C C doub 1.39 N Y
10 C2 C7 C C sing 1.39 N Y
11 C10 N2 C N sing 1.35 N Y
12 N3 N2 N N sing 1.4 N Y
13 O2 C9 O C doub 1.21 N N
14 C4 C3 C C sing 1.38 N Y
15 C3 H3 C H sing 1.08 N N
16 C11 N3 C N doub 1.31 N Y
17 C4 C5 C C doub 1.38 N Y
18 C4 H4 C H sing 1.08 N N
19 C8 C5 C C sing 1.51 N N
20 C5 C6 C C sing 1.38 N Y
21 C6 C7 C C doub 1.38 N Y
22 C6 H6 C H sing 1.08 N N
23 C7 H7 C H sing 1.08 N N
24 C9 C8 C C sing 1.51 N N
25 C8 H8 C H sing 1.09 N N
26 C8 H8A C H sing 1.09 N N
27 C12 C10 C C doub 1.36 N Y
28 C13 C11 C C sing 1.51 N N
29 C12 C11 C C sing 1.4 N Y
30 C12 H12 C H sing 1.08 N N
31 C15 C13 C C sing 1.53 N N
32 C14 C13 C C sing 1.53 N N
33 C13 H13 C H sing 1.09 N N
34 C15 C14 C C sing 1.53 N N
35 C14 H14 C H sing 1.09 N N
36 C14 H14A C H sing 1.09 N N
37 C15 H15 C H sing 1.09 N N
38 C15 H15A C H sing 1.09 N N
39 N2 HN2 N H sing 0.97 N N



09K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
09K 4fki Open in New Window Bound ligand 1 1