Chemical Components in the PDB

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FVX : Summary

Code

FVX

One-letter code

X

Molecule name

Fluvoxamine

Synonyms

2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine
OpenEye OEToolkits 1.7.6 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

Formula

C15 H21 F3 N2 O2

Formal charge

0

Molecular weight

318.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc(\C(=N\OCCN)CCCCOC)cc1
SMILES CACTVS 3.370 COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F
Canonical SMILES CACTVS 3.370 COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F

IUPAC InChI

InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+

IUPAC InChI key

CJOFXWAVKWHTFT-XSFVSMFZSA-N
FVX

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



FVX : 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 C1 C C1 N N N 0 5.001 5.015 -0.682
2 C10 C C10 N N N 0 2.796 -3.595 -0.734
3 C11 C C11 N N N 0 4.276 -3.895 -0.491
4 C13 C C13 N Y N 0 -0.774 -0.542 0.156
5 C14 C C14 N Y N 0 -1.245 0.652 0.703
6 C15 C C15 N Y N 0 -2.589 0.957 0.631
7 C16 C C16 N Y N 0 -3.468 0.082 0.018
8 C17 C C17 N Y N 0 -3.007 -1.103 -0.526
9 C18 C C18 N Y N 0 -1.665 -1.418 -0.467
10 C19 C C19 N N N 0 -4.934 0.422 -0.057
11 C3 C C3 N N N 0 3.609 3.077 -0.459
12 C4 C C4 N N N 0 3.056 2.092 0.573
13 C5 C C5 N N N 0 2.175 1.057 -0.13
14 C6 C C6 N N N 0 1.622 0.072 0.903
15 C7 C C7 N N N 0 0.663 -0.875 0.23
16 F20 F F20 N N N 0 -5.687 -0.757 -0.055
17 F21 F F21 N N N 0 -5.289 1.204 1.048
18 F22 F F22 N N N 0 -5.188 1.135 -1.234
19 H1 H H1 N N N 0 5.623 4.514 -1.423
20 H10 H H10 N N N 0 2.444 -0.494 1.342
21 H11 H H11 N N N 0 1.101 0.622 1.686
22 H12 H H12 N N N 0 2.188 -4.392 -0.307
23 H13 H H13 N N N 0 2.609 -3.53 -1.806
24 H14 H H14 N N N 0 4.558 -4.796 -1.036
25 H15 H H15 N N N 0 4.879 -3.056 -0.839
26 H16 H H16 N N N 0 5.475 -4.3 1.132
27 H17 H H17 N N N 0 4.19 -3.303 1.479
28 H19 H H19 N N N 0 -0.56 1.336 1.183
29 H2 H H2 N N N 0 4.203 5.561 -1.186
30 H20 H H20 N N N 0 -2.955 1.881 1.054
31 H21 H H21 N N N 0 -3.699 -1.782 -1.003
32 H22 H H22 N N N 0 -1.306 -2.341 -0.897
33 H3 H H3 N N N 0 5.61 5.712 -0.107
34 H4 H H4 N N N 0 2.782 3.582 -0.958
35 H5 H H5 N N N 0 4.202 2.535 -1.196
36 H6 H H6 N N N 0 3.883 1.587 1.073
37 H7 H H7 N N N 0 2.463 2.633 1.31
38 H8 H H8 N N N 0 1.349 1.562 -0.629
39 H9 H H9 N N N 0 2.769 0.516 -0.867
40 N12 N N12 N N N 0 4.504 -4.1 0.946
41 N8 N N8 N N N 0 1.098 -1.98 -0.283
42 O2 O O2 N N N 0 4.431 4.043 0.198
43 O9 O O9 N N N 0 2.454 -2.352 -0.116



FVX : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N12 C11 N C sing 1.47 N N
2 C11 C10 C C sing 1.53 N N
3 C10 O9 C O sing 1.43 N N
4 O9 N8 O N sing 1.42 N N
5 N8 C7 N C doub 1.29 E N
6 C7 C13 C C sing 1.48 N N
7 C7 C6 C C sing 1.51 N N
8 C14 C13 C C doub 1.4 N Y
9 C14 C15 C C sing 1.38 N Y
10 C13 C18 C C sing 1.4 N Y
11 C15 C16 C C doub 1.38 N Y
12 C4 C5 C C sing 1.53 N N
13 C4 C3 C C sing 1.53 N N
14 C6 C5 C C sing 1.53 N N
15 C18 C17 C C doub 1.38 N Y
16 C16 C17 C C sing 1.38 N Y
17 C16 C19 C C sing 1.51 N N
18 F21 C19 F C sing 1.4 N N
19 C3 O2 C O sing 1.43 N N
20 F20 C19 F C sing 1.4 N N
21 C19 F22 C F sing 1.4 N N
22 O2 C1 O C sing 1.43 N N
23 C1 H1 C H sing 1.09 N N
24 C1 H2 C H sing 1.09 N N
25 C1 H3 C H sing 1.09 N N
26 C3 H4 C H sing 1.09 N N
27 C3 H5 C H sing 1.09 N N
28 C4 H6 C H sing 1.09 N N
29 C4 H7 C H sing 1.09 N N
30 C5 H8 C H sing 1.09 N N
31 C5 H9 C H sing 1.09 N N
32 C6 H10 C H sing 1.09 N N
33 C6 H11 C H sing 1.09 N N
34 C10 H12 C H sing 1.09 N N
35 C10 H13 C H sing 1.09 N N
36 C11 H14 C H sing 1.09 N N
37 C11 H15 C H sing 1.09 N N
38 N12 H16 N H sing 1.01 N N
39 N12 H17 N H sing 1.01 N N
40 C14 H19 C H sing 1.08 N N
41 C15 H20 C H sing 1.08 N N
42 C17 H21 C H sing 1.08 N N
43 C18 H22 C H sing 1.08 N N



FVX : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
FVX 4enh Open in New Window Bound ligand 1 1
FVX 4mm9 Open in New Window Bound ligand 1 1
FVX 6awp Open in New Window Bound ligand 1 1