Chemical Components in the PDB

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9N0 : Summary

Code

9N0

One-letter code

X

Molecule name

2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

Formula

C26 H29 N O3 S

Formal charge

0

Molecular weight

435.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1cc(cc(c1)C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
Canonical SMILES CACTVS 3.385 CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[C@@H]3C[C@@H]3c4ccccn4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1cc(cc(c1)[C@@H]2C[C@@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO

IUPAC InChI

InChI=1S/C26H29NO3S/c1-26(2,3)21-15-19(18-7-9-22(10-8-18)31(29,30)13-12-28)14-20(16-21)23-17-24(23)25-6-4-5-11-27-25/h4-11,14-16,23-24,28H,12-13,17H2,1-3H3/t23-,24-/m0/s1

IUPAC InChI key

KGSAEQLILKLRSG-ZEQRLZLVSA-N
9N0

wwPDB Information

Atom count

60 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-03

Last modified at

2019-02-22

Status

Released

Obsoleted

Not Assigned



9N0 : Atoms of Molecule

Total Number of Atoms: 60
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C1 N Y N 0 -1.938 0.264 -1.039
2 C4 C C2 N Y N 0 -3.317 0.214 -1.002
3 C3 C C3 N Y N 0 -3.957 -0.86 -0.409
4 C6 C C4 N Y N 0 -1.19 -0.77 -0.479
5 C11 C C5 N Y N 0 0.942 0.352 -1.121
6 C10 C C6 N Y N 0 0.292 -0.725 -0.521
7 C1 C C7 N Y N 0 -1.84 -1.846 0.122
8 C8 C C8 N Y N 0 2.418 -1.711 -0.002
9 C12 C C9 N Y N 0 2.321 0.389 -1.158
10 O1 O O1 N N N 0 5.113 0.216 -1.785
11 S1 S S1 N N N 0 4.819 -0.586 -0.649
12 O2 O O2 N N N 0 5.213 -1.949 -0.594
13 C20 C C10 N N N 0 5.288 0.275 0.877
14 C21 C C11 N N N 0 6.812 0.387 0.951
15 O3 O O3 N N N 0 7.182 1.065 2.153
16 C7 C C12 N Y N 0 3.058 -0.64 -0.6
17 C9 C C13 N Y N 0 1.04 -1.758 0.04
18 C23 C C14 N Y N 0 -3.22 -1.888 0.15
19 C24 C C15 N N N 0 -3.924 -3.054 0.795
20 C27 C C16 N N N 0 -4.808 -3.752 -0.24
21 C26 C C17 N N N 0 -2.887 -4.044 1.329
22 C25 C C18 N N N 0 -4.791 -2.55 1.95
23 C13 C C19 R N N 0 -4.126 1.331 -1.608
24 C22 C C20 N N N 0 -3.376 2.384 -2.425
25 C14 C C21 S N N 0 -3.925 2.738 -1.041
26 C18 C C22 N Y N 0 -2.931 2.9 0.081
27 N1 N N1 N Y N 0 -3.35 2.88 1.331
28 C19 C C23 N Y N 0 -2.517 3.018 2.344
29 C15 C C24 N Y N 0 -1.163 3.191 2.127
30 C16 C C25 N Y N 0 -0.685 3.217 0.826
31 C17 C C26 N Y N 0 -1.59 3.063 -0.213
32 H1 H H1 N N N 0 -1.439 1.1 -1.506
33 H2 H H2 N N N 0 -5.036 -0.895 -0.381
34 H3 H H3 N N N 0 0.367 1.153 -1.562
35 H4 H H4 N N N 0 -1.265 -2.65 0.558
36 H5 H H5 N N N 0 2.999 -2.511 0.433
37 H6 H H6 N N N 0 2.826 1.223 -1.623
38 H7 H H7 N N N 0 4.85 1.274 0.88
39 H8 H H8 N N N 0 4.923 -0.285 1.737
40 H9 H H9 N N N 0 7.25 -0.611 0.948
41 H10 H H10 N N N 0 7.178 0.947 0.091
42 H11 H H11 N N N 0 8.137 1.172 2.267
43 H12 H H12 N N N 0 0.541 -2.595 0.507
44 H13 H H13 N N N 0 -4.191 -4.111 -1.063
45 H14 H H14 N N N 0 -5.318 -4.595 0.227
46 H15 H H15 N N N 0 -5.547 -3.047 -0.621
47 H16 H H16 N N N 0 -2.256 -3.547 2.067
48 H17 H H17 N N N 0 -3.396 -4.887 1.796
49 H18 H H18 N N N 0 -2.269 -4.403 0.506
50 H19 H H19 N N N 0 -5.53 -1.845 1.569
51 H20 H H20 N N N 0 -5.3 -3.393 2.417
52 H21 H H21 N N N 0 -4.16 -2.053 2.688
53 H22 H H22 N N N 0 -5.13 1.06 -1.936
54 H23 H H23 N N N 0 -2.297 2.269 -2.525
55 H24 H H24 N N N 0 -3.886 2.806 -3.292
56 H25 H H25 N N N 0 -4.795 3.392 -0.996
57 H26 H H26 N N N 0 -2.898 2.997 3.354
58 H27 H H27 N N N 0 -0.486 3.304 2.961
59 H28 H H28 N N N 0 0.368 3.351 0.626
60 H29 H H29 N N N 0 -1.253 3.078 -1.239



9N0 : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C17 C16 C C doub 1.39 N Y
2 C17 C18 C C sing 1.38 N Y
3 C14 C18 C C sing 1.51 N N
4 C14 C22 C C sing 1.53 N N
5 C14 C13 C C sing 1.53 N N
6 C16 C15 C C sing 1.39 N Y
7 C18 N1 C N doub 1.32 N Y
8 C22 C13 C C sing 1.53 N N
9 C13 C4 C C sing 1.51 N N
10 C15 C19 C C doub 1.38 N Y
11 N1 C19 N C sing 1.32 N Y
12 O3 C21 O C sing 1.43 N N
13 C21 C20 C C sing 1.53 N N
14 C4 C5 C C doub 1.38 N Y
15 C4 C3 C C sing 1.38 N Y
16 C5 C6 C C sing 1.39 N Y
17 C11 C12 C C doub 1.38 N Y
18 C11 C10 C C sing 1.39 N Y
19 C12 C7 C C sing 1.38 N Y
20 C3 C23 C C doub 1.38 N Y
21 C20 S1 C S sing 1.81 N N
22 O2 S1 O S doub 1.42 N N
23 C6 C10 C C sing 1.48 N N
24 C6 C1 C C doub 1.39 N Y
25 C10 C9 C C doub 1.39 N Y
26 C7 S1 C S sing 1.76 N N
27 C7 C8 C C doub 1.38 N Y
28 S1 O1 S O doub 1.42 N N
29 C23 C1 C C sing 1.38 N Y
30 C23 C24 C C sing 1.51 N N
31 C9 C8 C C sing 1.38 N Y
32 C26 C24 C C sing 1.53 N N
33 C24 C27 C C sing 1.53 N N
34 C24 C25 C C sing 1.53 N N
35 C5 H1 C H sing 1.08 N N
36 C3 H2 C H sing 1.08 N N
37 C11 H3 C H sing 1.08 N N
38 C1 H4 C H sing 1.08 N N
39 C8 H5 C H sing 1.08 N N
40 C12 H6 C H sing 1.08 N N
41 C20 H7 C H sing 1.09 N N
42 C20 H8 C H sing 1.09 N N
43 C21 H9 C H sing 1.09 N N
44 C21 H10 C H sing 1.09 N N
45 O3 H11 O H sing 0.97 N N
46 C9 H12 C H sing 1.08 N N
47 C27 H13 C H sing 1.09 N N
48 C27 H14 C H sing 1.09 N N
49 C27 H15 C H sing 1.09 N N
50 C26 H16 C H sing 1.09 N N
51 C26 H17 C H sing 1.09 N N
52 C26 H18 C H sing 1.09 N N
53 C25 H19 C H sing 1.09 N N
54 C25 H20 C H sing 1.09 N N
55 C25 H21 C H sing 1.09 N N
56 C13 H22 C H sing 1.09 N N
57 C22 H23 C H sing 1.09 N N
58 C22 H24 C H sing 1.09 N N
59 C14 H25 C H sing 1.09 N N
60 C19 H26 C H sing 1.08 N N
61 C15 H27 C H sing 1.08 N N
62 C16 H28 C H sing 1.08 N N
63 C17 H29 C H sing 1.08 N N



9N0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9N0 5zyh Open in New Window Bound ligand 1 1