Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EEZ : Summary

Code

EEZ

One-letter code

X

Molecule name

~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide

Formula

C23 H23 Cl N2 O4 S

Formal charge

0

Molecular weight

458.958 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[CH](C)c3ccccc3)c(Cl)c2)cc1
SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(c(nc2)OC(C)c3ccccc3)Cl
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(c(nc2)O[C@@H](C)c3ccccc3)Cl

IUPAC InChI

InChI=1S/C23H23ClN2O4S/c1-3-31(28,29)20-11-9-17(10-12-20)13-22(27)26-19-14-21(24)23(25-15-19)30-16(2)18-7-5-4-6-8-18/h4-12,14-16H,3,13H2,1-2H3,(H,26,27)/t16-/m0/s1

IUPAC InChI key

VMHNMQCWPLURSW-INIZCTEOSA-N
EEZ

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-16

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned



EEZ : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.188 0.829 -0.885
2 C2 C C2 N Y N 0 -2.389 0.159 -1.037
3 C3 C C3 N Y N 0 -3.523 0.646 -0.397
4 C11 C C4 N Y N 0 -6.79 -0.562 0.506
5 C12 C C5 N Y N 0 -7.507 -0.497 1.686
6 C13 C C6 N Y N 0 -8.382 -1.513 2.02
7 C14 C C7 N Y N 0 -8.541 -2.594 1.174
8 C15 C C8 N Y N 0 -7.825 -2.659 -0.006
9 C16 C C9 N Y N 0 -6.953 -1.64 -0.343
10 C17 C C10 N N N 0 -6.542 1.551 -0.768
11 C18 C C11 N N N 0 1.21 2.027 0.117
12 C20 C C12 N N N 0 2.5 2.802 0.194
13 C21 C C13 N Y N 0 3.662 1.842 0.202
14 C22 C C14 N Y N 0 4.147 1.353 1.401
15 C23 C C15 N Y N 0 5.209 0.468 1.408
16 C24 C C16 N Y N 0 5.787 0.072 0.216
17 C25 C C17 N Y N 0 5.302 0.561 -0.983
18 C26 C C18 N Y N 0 4.24 1.446 -0.989
19 C28 C C19 N N N 0 6.368 -2.693 0.132
20 C29 C C20 N N N 0 7.455 -3.77 0.133
21 N4 N N1 N Y N 0 -3.462 1.735 0.35
22 C5 C C21 N Y N 0 -2.334 2.4 0.517
23 C6 C C22 N Y N 0 -1.162 1.971 -0.086
24 O7 O O1 N N N 0 -4.706 -0.004 -0.54
25 CL8 CL CL1 N N N 0 -2.479 -1.272 -2.016
26 N9 N N2 N N N 0 0.032 2.682 0.097
27 C10 C C23 S N N 0 -5.835 0.546 0.143
28 O19 O O2 N N N 0 1.231 0.816 0.073
29 S27 S S1 N N N 0 7.141 -1.054 0.226
30 O30 O O3 N N N 0 7.845 -0.766 -0.975
31 O31 O O4 N N N 0 7.749 -0.861 1.495
32 H1 H H1 N N N 0 -0.291 0.474 -1.371
33 H5 H H5 N N N 0 -7.949 -3.504 -0.668
34 H2 H H2 N N N 0 -7.382 0.348 2.348
35 H3 H H3 N N N 0 -8.942 -1.462 2.943
36 H4 H H4 N N N 0 -9.225 -3.388 1.435
37 H6 H H6 N N N 0 -6.393 -1.691 -1.265
38 H7 H H7 N N N 0 -6.876 1.046 -1.675
39 H8 H H8 N N N 0 -7.403 1.97 -0.248
40 H9 H H9 N N N 0 -5.852 2.352 -1.031
41 H10 H H10 N N N 0 2.581 3.462 -0.669
42 H11 H H11 N N N 0 2.514 3.396 1.108
43 H12 H H12 N N N 0 3.695 1.662 2.332
44 H13 H H13 N N N 0 5.588 0.087 2.345
45 H14 H H14 N N N 0 5.753 0.251 -1.914
46 H15 H H15 N N N 0 3.859 1.824 -1.926
47 H16 H H16 N N N 0 5.784 -2.767 -0.784
48 H17 H H17 N N N 0 5.715 -2.835 0.993
49 H18 H H18 N N N 0 8.108 -3.627 -0.728
50 H19 H H19 N N N 0 8.04 -3.696 1.05
51 H20 H H20 N N N 0 6.99 -4.754 0.077
52 H21 H H21 N N N 0 -2.323 3.286 1.135
53 H22 H H22 N N N 0 0.01 3.645 0.209
54 H23 H H23 N N N 0 -5.501 1.05 1.05



EEZ : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O30 S27 O S doub 1.42 N N
2 S27 C24 S C sing 1.76 N N
3 S27 O31 S O doub 1.42 N N
4 S27 C28 S C sing 1.81 N N
5 C23 C22 C C doub 1.38 N Y
6 C23 C24 C C sing 1.38 N Y
7 C22 C21 C C sing 1.38 N Y
8 C24 C25 C C doub 1.38 N Y
9 C21 C26 C C doub 1.38 N Y
10 C21 C20 C C sing 1.51 N N
11 C25 C26 C C sing 1.38 N Y
12 C28 C29 C C sing 1.53 N N
13 C20 C18 C C sing 1.51 N N
14 C18 O19 C O doub 1.21 N N
15 C18 N9 C N sing 1.35 N N
16 N9 C6 N C sing 1.4 N N
17 C6 C5 C C doub 1.39 N Y
18 C6 C1 C C sing 1.39 N Y
19 C5 N4 C N sing 1.32 N Y
20 C1 C2 C C doub 1.38 N Y
21 N4 C3 N C doub 1.32 N Y
22 C2 C3 C C sing 1.39 N Y
23 C2 CL8 C CL sing 1.74 N N
24 C3 O7 C O sing 1.36 N N
25 C15 C14 C C doub 1.38 N Y
26 C15 C16 C C sing 1.38 N Y
27 C14 C13 C C sing 1.38 N Y
28 C16 C11 C C doub 1.38 N Y
29 O7 C10 O C sing 1.43 N N
30 C13 C12 C C doub 1.38 N Y
31 C11 C12 C C sing 1.38 N Y
32 C11 C10 C C sing 1.51 N N
33 C10 C17 C C sing 1.53 N N
34 C1 H1 C H sing 1.08 N N
35 C12 H2 C H sing 1.08 N N
36 C13 H3 C H sing 1.08 N N
37 C14 H4 C H sing 1.08 N N
38 C15 H5 C H sing 1.08 N N
39 C16 H6 C H sing 1.08 N N
40 C17 H7 C H sing 1.09 N N
41 C17 H8 C H sing 1.09 N N
42 C17 H9 C H sing 1.09 N N
43 C20 H10 C H sing 1.09 N N
44 C20 H11 C H sing 1.09 N N
45 C22 H12 C H sing 1.08 N N
46 C23 H13 C H sing 1.08 N N
47 C25 H14 C H sing 1.08 N N
48 C26 H15 C H sing 1.08 N N
49 C28 H16 C H sing 1.09 N N
50 C28 H17 C H sing 1.09 N N
51 C29 H18 C H sing 1.09 N N
52 C29 H19 C H sing 1.09 N N
53 C29 H20 C H sing 1.09 N N
54 C5 H21 C H sing 1.08 N N
55 N9 H22 N H sing 0.97 N N
56 C10 H23 C H sing 1.09 N N



EEZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EEZ 6g07 Open in New Window Bound ligand 4 1