![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
9N0 : Summary
Code ![](/pdbe/static/images/help.png)
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9N0
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C26 H29 N O3 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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435.578 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C)c1cc(cc(c1)C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[C@@H]3C[C@@H]3c4ccccn4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C)c1cc(cc(c1)[C@@H]2C[C@@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | KGSAEQLILKLRSG-ZEQRLZLVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (31 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-06-03
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Last modified at ![](/pdbe/static/images/help.png)
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2019-02-22
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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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
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](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724376360858) |
Bound ligand
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1 |
1 |
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