Chemical Components in the PDB

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GH5 : Summary

Code

GH5

One-letter code

X

Molecule name

4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one

Formula

C17 H18 F3 N3 O2

Formal charge

0

Molecular weight

353.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F

IUPAC InChI

InChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2

IUPAC InChI key

ROEPMLPFAFHQCH-UHFFFAOYSA-N
GH5

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-17

Last modified at

2018-12-21

Status

Released

Obsoleted

Not Assigned



GH5 : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 -3.254 1.157 -0.264
2 C14 C C2 N Y N 0 7.743 -1.273 -0.632
3 C5 C C3 N N N 0 -1.497 0.38 1.253
4 C6 C C4 N N N 0 -0.181 -0.238 0.771
5 C11 C C5 N Y N 0 4.144 -0.257 -0.237
6 C7 C C6 N N N 0 0.792 0.879 0.389
7 C8 C C7 N N N 0 0.199 1.706 -0.755
8 C9 C C8 N N N 0 -1.113 2.345 -0.29
9 C10 C C9 N Y N 0 2.1 0.276 -0.054
10 C12 C C10 N Y N 0 5.608 -0.365 -0.015
11 C13 C C11 N Y N 0 6.382 -1.176 -0.842
12 N1 N N1 N N N 0 -2.001 1.289 0.215
13 N2 N N2 N Y N 0 3.453 -0.864 -1.166
14 C3 C C12 N N N 0 -4.152 0.069 0.264
15 N3 N N3 N Y N 0 3.275 0.483 0.488
16 F1 F F1 N N N 0 -5.833 -2.213 -0.145
17 C1 C C13 N N N 0 -6.42 -0.965 0.094
18 F2 F F2 N N N 0 -7.66 -0.901 -0.551
19 F3 F F3 N N N 0 -6.602 -0.793 1.471
20 C2 C C14 N N N 0 -5.508 0.139 -0.442
21 O1 O O1 N N N 0 -3.659 1.918 -1.118
22 O2 O O2 N Y N 0 2.281 -0.564 -1.077
23 C15 C C15 N Y N 0 8.337 -0.571 0.402
24 C16 C C16 N Y N 0 7.572 0.231 1.229
25 C17 C C17 N Y N 0 6.21 0.335 1.028
26 H1 H H1 N N N 0 8.344 -1.901 -1.272
27 H2 H H2 N N N 0 -2.227 -0.41 1.433
28 H3 H H3 N N N 0 -1.325 0.934 2.176
29 H4 H H4 N N N 0 0.252 -0.84 1.57
30 H5 H H5 N N N 0 -0.371 -0.868 -0.097
31 H6 H H6 N N N 0 0.963 1.523 1.252
32 H7 H H7 N N N 0 0.903 2.487 -1.042
33 H8 H H8 N N N 0 0.005 1.057 -1.609
34 H9 H H9 N N N 0 -0.909 3.062 0.505
35 H10 H H10 N N N 0 -1.589 2.853 -1.129
36 H11 H H11 N N N 0 5.919 -1.727 -1.647
37 H12 H H12 N N N 0 -3.695 -0.902 0.077
38 H13 H H13 N N N 0 -4.294 0.204 1.337
39 H14 H H14 N N N 0 -5.965 1.111 -0.255
40 H15 H H15 N N N 0 -5.366 0.005 -1.515
41 H16 H H16 N N N 0 9.402 -0.65 0.563
42 H17 H H17 N N N 0 8.04 0.774 2.037
43 H18 H H18 N N N 0 5.614 0.962 1.674



GH5 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C4 O C doub 1.21 N N
2 F2 C1 F C sing 1.4 N N
3 C2 C1 C C sing 1.53 N N
4 C2 C3 C C sing 1.53 N N
5 C1 F3 C F sing 1.4 N N
6 C1 F1 C F sing 1.4 N N
7 C4 C3 C C sing 1.51 N N
8 C4 N1 C N sing 1.35 N N
9 C9 C8 C C sing 1.53 N N
10 C9 N1 C N sing 1.47 N N
11 C8 C7 C C sing 1.53 N N
12 N1 C5 N C sing 1.47 N N
13 C16 C17 C C doub 1.38 N Y
14 C16 C15 C C sing 1.38 N Y
15 C17 C12 C C sing 1.39 N Y
16 N3 C10 N C doub 1.31 N Y
17 N3 C11 N C sing 1.35 N Y
18 C7 C6 C C sing 1.53 N N
19 C7 C10 C C sing 1.51 N N
20 C15 C14 C C doub 1.38 N Y
21 C5 C6 C C sing 1.53 N N
22 C12 C11 C C sing 1.48 N N
23 C12 C13 C C doub 1.39 N Y
24 C10 O2 C O sing 1.34 N Y
25 C11 N2 C N doub 1.31 N Y
26 C14 C13 C C sing 1.38 N Y
27 O2 N2 O N sing 1.21 N Y
28 C14 H1 C H sing 1.08 N N
29 C5 H2 C H sing 1.09 N N
30 C5 H3 C H sing 1.09 N N
31 C6 H4 C H sing 1.09 N N
32 C6 H5 C H sing 1.09 N N
33 C7 H6 C H sing 1.09 N N
34 C8 H7 C H sing 1.09 N N
35 C8 H8 C H sing 1.09 N N
36 C9 H9 C H sing 1.09 N N
37 C9 H10 C H sing 1.09 N N
38 C13 H11 C H sing 1.08 N N
39 C3 H12 C H sing 1.09 N N
40 C3 H13 C H sing 1.09 N N
41 C2 H14 C H sing 1.09 N N
42 C2 H15 C H sing 1.09 N N
43 C15 H16 C H sing 1.08 N N
44 C16 H17 C H sing 1.08 N N
45 C17 H18 C H sing 1.08 N N



GH5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GH5 6hnz Open in New Window Bound ligand 1 1