Chemical Components in the PDB

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3OQ : Summary

Code

3OQ

One-letter code

X

Molecule name

3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
OpenEye OEToolkits 1.7.6 3-(2-fluoranylethyl)-4-[4-[(2S)-1,1,1-tris(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]sulfonyl-benzenecarbonitrile

Formula

C18 H15 F4 N O3 S

Formal charge

0

Molecular weight

401.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF
SMILES CACTVS 3.370 C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O
Canonical SMILES CACTVS 3.370 C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@](c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1

IUPAC InChI key

HRHAWLGWRWLWQL-KRWDZBQOSA-N
3OQ

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-27

Last modified at

2012-11-29

Status

Released

Obsoleted

Not Assigned



3OQ : Atoms of Molecule

Total Number of Atoms: 42
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 2.539 0.113 -0.586
2 C10 C C10 N N N 0 3.92 -2.539 0.598
3 C15 C C15 N Y N 0 -0.237 -0.472 -0.637
4 C16 C C16 N Y N 0 -1.003 0.241 -1.54
5 C17 C C17 N Y N 0 -2.247 0.715 -1.169
6 C18 C C18 N Y N 0 -2.726 0.476 0.105
7 C19 C C19 S N N 0 -4.079 0.999 0.512
8 C2 C C2 N Y N 0 2.691 1.292 -1.294
9 C21 C C21 N N N 0 -4.39 2.275 -0.273
10 C22 C C22 N N N 0 -5.145 -0.057 0.212
11 C26 C C26 N Y N 0 -1.955 -0.226 1.013
12 C27 C C27 N Y N 0 -0.713 -0.705 0.64
13 C3 C C3 N Y N 0 3.616 2.23 -0.887
14 C4 C C4 N Y N 0 4.408 1.983 0.237
15 C5 C C5 N N N 0 5.374 2.95 0.662
16 C7 C C7 N Y N 0 4.248 0.791 0.947
17 C8 C C8 N Y N 0 3.316 -0.135 0.531
18 C9 C C9 N N N 0 3.142 -1.422 1.296
19 F11 F F11 N N N 0 3.659 -3.758 1.234
20 F23 F F23 N N N 0 -4.861 -1.224 0.93
21 F24 F F24 N N N 0 -5.147 -0.341 -1.158
22 F25 F F25 N N N 0 -6.402 0.428 0.589
23 H1 H H1 N N N 0 4.855 0.596 1.819
24 H10 H H10 N N N 0 -0.115 -1.263 1.346
25 H11 H H11 N N N 0 -0.629 0.427 -2.536
26 H12 H H12 N N N 0 2.082 1.479 -2.166
27 H13 H H13 N N N 0 3.734 3.15 -1.44
28 H14 H H14 N N N 0 3.52 -1.296 2.311
29 H15 H H15 N N N 0 2.085 -1.684 1.332
30 H2 H H2 N N N 0 3.611 -2.601 -0.445
31 H3 H H3 N N N 0 4.988 -2.325 0.649
32 H4 H H4 N N N 0 -2.845 1.273 -1.875
33 H5 H H5 N N N 0 -4.392 2.053 -1.34
34 H6 H H6 N N N 0 -5.369 2.653 0.021
35 H7 H H7 N N N 0 -3.631 3.027 -0.059
36 H8 H H8 N N N 0 -2.329 -0.413 2.009
37 H9 H H9 N N N 0 -3.887 0.524 2.471
38 N6 N N6 N N N 0 6.141 3.717 1.0
39 O13 O O13 N N N 0 1.581 -2.244 -0.334
40 O14 O O14 N N N 0 1.373 -1.07 -2.531
41 O20 O O20 N N N 0 -4.077 1.289 1.911
42 S12 S S12 N N N 0 1.349 -1.077 -1.11



3OQ : 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 O20 C19 O C sing 1.43 N N
2 C21 C19 C C sing 1.53 N N
3 C19 C18 C C sing 1.51 N N
4 C19 C22 C C sing 1.53 N N
5 F23 C22 F C sing 1.4 N N
6 C26 C18 C C doub 1.38 N Y
7 C26 C27 C C sing 1.38 N Y
8 C18 C17 C C sing 1.38 N Y
9 C22 F24 C F sing 1.4 N N
10 C22 F25 C F sing 1.4 N N
11 C27 C15 C C doub 1.38 N Y
12 C17 C16 C C doub 1.38 N Y
13 O14 S12 O S doub 1.42 N N
14 C15 C16 C C sing 1.38 N Y
15 C15 S12 C S sing 1.76 N N
16 S12 C1 S C sing 1.76 N N
17 S12 O13 S O doub 1.42 N N
18 C2 C1 C C doub 1.38 N Y
19 C2 C3 C C sing 1.38 N Y
20 C1 C8 C C sing 1.38 N Y
21 C3 C4 C C doub 1.4 N Y
22 C8 C9 C C sing 1.51 N N
23 C8 C7 C C doub 1.38 N Y
24 C4 C7 C C sing 1.4 N Y
25 C4 C5 C C sing 1.43 N N
26 C10 C9 C C sing 1.53 N N
27 C10 F11 C F sing 1.4 N N
28 C5 N6 C N trip 1.14 N N
29 C7 H1 C H sing 1.08 N N
30 C10 H2 C H sing 1.09 N N
31 C10 H3 C H sing 1.09 N N
32 C17 H4 C H sing 1.08 N N
33 C21 H5 C H sing 1.09 N N
34 C21 H6 C H sing 1.09 N N
35 C21 H7 C H sing 1.09 N N
36 C26 H8 C H sing 1.08 N N
37 O20 H9 O H sing 0.97 N N
38 C27 H10 C H sing 1.08 N N
39 C16 H11 C H sing 1.08 N N
40 C2 H12 C H sing 1.08 N N
41 C3 H13 C H sing 1.08 N N
42 C9 H14 C H sing 1.09 N N
43 C9 H15 C H sing 1.09 N N



3OQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3OQ 3oq1 Open in New Window Bound ligand 4 1