Chemical Components in the PDB

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FYH : Summary

Code

FYH

One-letter code

X

Molecule name

3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide

Formula

C19 H19 F3 N2 O3

Formal charge

0

Molecular weight

380.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)Nc2ccc(cc2)OC(F)(F)F)CN3CCOCC3
Canonical SMILES CACTVS 3.385 FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)Nc2ccc(cc2)OC(F)(F)F)CN3CCOCC3

IUPAC InChI

InChI=1S/C19H19F3N2O3/c20-19(21,22)27-17-6-4-16(5-7-17)23-18(25)15-3-1-2-14(12-15)13-24-8-10-26-11-9-24/h1-7,12H,8-11,13H2,(H,23,25)

IUPAC InChI key

MYWULUKAXYAFSH-UHFFFAOYSA-N
FYH

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-17

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned



FYH : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C1 N N N 0 6.593 -1.052 -0.133
2 C41 C C2 N N N 0 -6.935 -2.609 0.567
3 C44 C C3 N N N 0 -6.307 -2.002 -0.69
4 C11 C C4 N Y N 0 2.199 1.149 0.405
5 C12 C C5 N Y N 0 2.717 0.19 -0.456
6 C14 C C6 N Y N 0 4.031 -0.214 -0.328
7 C18 C C7 N N N 0 -0.072 0.684 -0.133
8 C20 C C8 N Y N 0 -1.454 1.145 -0.382
9 C21 C C9 N Y N 0 -2.431 0.239 -0.799
10 C23 C C10 N Y N 0 -3.719 0.675 -1.03
11 C24 C C11 N Y N 0 -4.044 2.008 -0.849
12 C26 C C12 N Y N 0 -3.08 2.911 -0.436
13 C28 C C13 N Y N 0 -1.79 2.487 -0.197
14 C30 C C14 N N N 0 -4.774 -0.301 -1.481
15 F1 F F1 N N N 0 7.935 -1.344 0.137
16 F3 F F2 N N N 0 6.475 -0.567 -1.439
17 F4 F F3 N N N 0 5.826 -2.214 0.004
18 O5 O O1 N N N 0 6.127 -0.063 0.787
19 C6 C C15 N Y N 0 4.834 0.336 0.661
20 C7 C C16 N Y N 0 4.317 1.293 1.522
21 C9 C C17 N Y N 0 3.004 1.703 1.391
22 N16 N N1 N N N 0 0.867 1.56 0.275
23 O19 O O2 N N N 0 0.217 -0.486 -0.295
24 N33 N N2 N N N 0 -5.442 -0.878 -0.306
25 C34 C C18 N N N 0 -6.209 0.146 0.419
26 C37 C C19 N N N 0 -6.837 -0.483 1.666
27 O40 O O3 N N N 0 -7.65 -1.593 1.275
28 H1 H H1 N N N 0 -7.622 -3.407 0.282
29 H2 H H2 N N N 0 -6.151 -3.015 1.206
30 H3 H H3 N N N 0 -5.714 -2.759 -1.203
31 H4 H H4 N N N 0 -7.095 -1.645 -1.354
32 H5 H H5 N N N 0 2.093 -0.238 -1.226
33 H6 H H6 N N N 0 4.435 -0.96 -0.997
34 H7 H H7 N N N 0 -2.178 -0.802 -0.941
35 H8 H H8 N N N 0 -5.054 2.344 -1.031
36 H9 H H9 N N N 0 -3.341 3.95 -0.297
37 H10 H H10 N N N 0 -1.04 3.192 0.13
38 H11 H H11 N N N 0 -5.509 0.216 -2.098
39 H12 H H12 N N N 0 -4.308 -1.098 -2.061
40 H13 H H13 N N N 0 4.942 1.722 2.291
41 H14 H H14 N N N 0 2.602 2.449 2.061
42 H15 H H15 N N N 0 0.62 2.476 0.479
43 H17 H H17 N N N 0 -5.543 0.956 0.717
44 H18 H H18 N N N 0 -6.995 0.537 -0.226
45 H19 H H19 N N N 0 -6.05 -0.827 2.337
46 H20 H H20 N N N 0 -7.453 0.257 2.176



FYH : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F4 C2 F C sing 1.4 N N
2 O5 C2 O C sing 1.43 N N
3 O5 C6 O C sing 1.36 N N
4 C2 F3 C F sing 1.4 N N
5 C2 F1 C F sing 1.4 N N
6 C6 C7 C C doub 1.39 N Y
7 C6 C14 C C sing 1.39 N Y
8 C7 C9 C C sing 1.38 N Y
9 C14 C12 C C doub 1.38 N Y
10 C9 C11 C C doub 1.39 N Y
11 C12 C11 C C sing 1.39 N Y
12 C11 N16 C N sing 1.4 N N
13 O19 C18 O C doub 1.22 N N
14 N16 C18 N C sing 1.35 N N
15 C18 C20 C C sing 1.48 N N
16 C21 C20 C C doub 1.4 N Y
17 C21 C23 C C sing 1.38 N Y
18 C20 C28 C C sing 1.4 N Y
19 C30 C23 C C sing 1.51 N N
20 C30 N33 C N sing 1.47 N N
21 C23 C24 C C doub 1.38 N Y
22 C28 C26 C C doub 1.38 N Y
23 N33 C44 N C sing 1.47 N N
24 N33 C34 N C sing 1.47 N N
25 C24 C26 C C sing 1.38 N Y
26 C44 C41 C C sing 1.53 N N
27 C34 C37 C C sing 1.53 N N
28 C41 O40 C O sing 1.43 N N
29 C37 O40 C O sing 1.43 N N
30 C41 H1 C H sing 1.09 N N
31 C41 H2 C H sing 1.09 N N
32 C44 H3 C H sing 1.09 N N
33 C44 H4 C H sing 1.09 N N
34 C12 H5 C H sing 1.08 N N
35 C14 H6 C H sing 1.08 N N
36 C21 H7 C H sing 1.08 N N
37 C24 H8 C H sing 1.08 N N
38 C26 H9 C H sing 1.08 N N
39 C28 H10 C H sing 1.08 N N
40 C30 H11 C H sing 1.09 N N
41 C30 H12 C H sing 1.09 N N
42 C7 H13 C H sing 1.08 N N
43 C9 H14 C H sing 1.08 N N
44 N16 H15 N H sing 0.97 N N
45 C34 H17 C H sing 1.09 N N
46 C34 H18 C H sing 1.09 N N
47 C37 H19 C H sing 1.09 N N
48 C37 H20 C H sing 1.09 N N



FYH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FYH 6hd6 Open in New Window Bound ligand 1 1