Chemical Components in the PDB

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SZD : Summary

Code

SZD

One-letter code

X

Molecule name

3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide

Formula

C20 H13 F5 N2 O4 S

Formal charge

0

Molecular weight

472.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cc(F)cc(c1)C(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(OC(F)(F)F)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)OC(F)(F)F)NC(=O)c3cc(cc(c3)F)F
Canonical SMILES CACTVS 3.385 Fc1cc(F)cc(c1)C(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(OC(F)(F)F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)OC(F)(F)F)NC(=O)c3cc(cc(c3)F)F

IUPAC InChI

InChI=1S/C20H13F5N2O4S/c21-13-8-12(9-14(22)10-13)19(28)26-16-2-1-3-18(11-16)32(29,30)27-15-4-6-17(7-5-15)31-20(23,24)25/h1-11,27H,(H,26,28)

IUPAC InChI key

VSBQYLPAMTYZNU-UHFFFAOYSA-N
SZD

wwPDB Information

Atom count

45 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-13

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned



SZD : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 1.863 -0.921 -0.283
2 C4 C C1 N Y N 0 5.549 -0.489 -0.217
3 C5 C C2 N Y N 0 4.192 -0.187 -0.097
4 C6 C C3 N Y N 0 3.799 1.09 0.307
5 C7 C C4 N N N 0 3.174 -1.215 -0.399
6 C8 C C5 N Y N 0 0.903 -1.92 -0.473
7 C10 C C6 N Y N 0 0.158 -3.896 -1.608
8 C13 C C7 N Y N 0 -0.261 -1.918 0.285
9 C15 C C8 N Y N 0 -3.953 -0.359 -1.47
10 C17 C C9 N Y N 0 -3.372 1.882 -0.848
11 C20 C C10 N N N 0 -2.778 4.074 -0.143
12 C1 C C11 N Y N 0 4.755 2.047 0.588
13 C2 C C12 N Y N 0 6.101 1.742 0.467
14 C3 C C13 N Y N 0 6.497 0.475 0.071
15 F1 F F1 N N N 0 4.377 3.284 0.98
16 F2 F F2 N N N 0 7.811 0.184 -0.044
17 O1 O O1 N N N 0 3.518 -2.326 -0.752
18 C9 C C14 N Y N 0 1.109 -2.911 -1.423
19 C11 C C15 N Y N 0 -0.998 -3.895 -0.849
20 C12 C C16 N Y N 0 -1.208 -2.905 0.094
21 S1 S S1 N N N 0 -2.685 -2.905 1.055
22 N2 N N2 N N N 0 -3.849 -2.134 0.164
23 O2 O O2 N N N 0 -3.095 -4.261 1.162
24 O3 O O3 N N N 0 -2.43 -2.079 2.183
25 C14 C C17 N Y N 0 -3.691 -0.785 -0.175
26 C16 C C18 N Y N 0 -3.791 0.97 -1.806
27 C18 C C19 N Y N 0 -3.116 1.459 0.448
28 C19 C C20 N Y N 0 -3.272 0.128 0.784
29 O4 O O4 N N N 0 -3.212 3.191 -1.179
30 F3 F F3 N N N 0 -3.71 4.062 0.9
31 F4 F F4 N N N 0 -1.533 3.653 0.338
32 F5 F F5 N N N 0 -2.666 5.372 -0.653
33 H1 H H1 N N N 0 1.587 -0.017 -0.064
34 H2 H H2 N N N 0 5.858 -1.475 -0.53
35 H3 H H3 N N N 0 2.75 1.329 0.401
36 H4 H H4 N N N 0 0.319 -4.67 -2.344
37 H5 H H5 N N N 0 -0.426 -1.146 1.021
38 H6 H H6 N N N 0 -4.278 -1.069 -2.217
39 H7 H H7 N N N 0 6.845 2.493 0.691
40 H8 H H8 N N N 0 2.011 -2.913 -2.016
41 H9 H H9 N N N 0 -1.738 -4.668 -0.993
42 H10 H H10 N N N 0 -4.64 -2.616 -0.122
43 H11 H H11 N N N 0 -3.989 1.301 -2.815
44 H12 H H12 N N N 0 -2.79 2.169 1.193
45 H13 H H13 N N N 0 -3.073 -0.201 1.793



SZD : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F2 C3 F C sing 1.35 N N
2 C2 C3 C C doub 1.39 N Y
3 C2 C1 C C sing 1.39 N Y
4 C3 C4 C C sing 1.38 N Y
5 F1 C1 F C sing 1.35 N N
6 C1 C6 C C doub 1.38 N Y
7 C4 C5 C C doub 1.4 N Y
8 C6 C5 C C sing 1.4 N Y
9 C5 C7 C C sing 1.48 N N
10 F3 C20 F C sing 1.4 N N
11 F5 C20 F C sing 1.4 N N
12 C20 F4 C F sing 1.4 N N
13 C20 O4 C O sing 1.43 N N
14 C7 N1 C N sing 1.35 N N
15 C7 O1 C O doub 1.22 N N
16 N1 C8 N C sing 1.4 N N
17 O4 C17 O C sing 1.36 N N
18 C9 C8 C C doub 1.39 N Y
19 C9 C10 C C sing 1.38 N Y
20 C8 C13 C C sing 1.39 N Y
21 C18 C17 C C doub 1.39 N Y
22 C18 C19 C C sing 1.38 N Y
23 C17 C16 C C sing 1.39 N Y
24 C10 C11 C C doub 1.38 N Y
25 C13 C12 C C doub 1.38 N Y
26 C19 C14 C C doub 1.39 N Y
27 C16 C15 C C doub 1.38 N Y
28 C11 C12 C C sing 1.38 N Y
29 C12 S1 C S sing 1.76 N N
30 C14 C15 C C sing 1.39 N Y
31 C14 N2 C N sing 1.4 N N
32 O3 S1 O S doub 1.42 N N
33 N2 S1 N S sing 1.66 N N
34 S1 O2 S O doub 1.42 N N
35 N1 H1 N H sing 0.97 N N
36 C4 H2 C H sing 1.08 N N
37 C6 H3 C H sing 1.08 N N
38 C10 H4 C H sing 1.08 N N
39 C13 H5 C H sing 1.08 N N
40 C15 H6 C H sing 1.08 N N
41 C2 H7 C H sing 1.08 N N
42 C9 H8 C H sing 1.08 N N
43 C11 H9 C H sing 1.08 N N
44 N2 H10 N H sing 0.97 N N
45 C16 H11 C H sing 1.08 N N
46 C18 H12 C H sing 1.08 N N
47 C19 H13 C H sing 1.08 N N



SZD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SZD 6w59 Open in New Window Bound ligand 1 1