Chemical Components in the PDB

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34O : Summary

Code

34O

One-letter code

X

Molecule name

2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole
OpenEye OEToolkits 1.5.0 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-1,3,4-oxadiazole

Formula

C17 H13 F N2 O4 S

Formal charge

0

Molecular weight

360.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1c(OC)ccc(c1)CSc2nnc(o2)c3ccc4OCOc4c3
SMILES CACTVS 3.341 COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4
Canonical SMILES CACTVS 3.341 COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4

IUPAC InChI

InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3

IUPAC InChI key

TUTZKAQTSPMEBI-UHFFFAOYSA-N
34O

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



34O : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C8 C C8 N N N 0 -8.333 0.633 0.165
2 C10 C C10 N Y N 0 -2.408 0.102 -0.111
3 C6 C C6 N Y N 0 -6.565 -0.73 0.226
4 C5 C C5 N Y N 0 -6.141 0.512 -0.245
5 C4 C C4 N Y N 0 -4.79 0.785 -0.355
6 C1 C C1 N Y N 0 -5.632 -1.693 0.582
7 C2 C C2 N Y N 0 -4.284 -1.428 0.473
8 C3 C C3 N Y N 0 -3.852 -0.185 0.005
9 F25 F F25 N N N 0 6.504 0.752 2.126
10 C19 C C19 N Y N 0 5.838 0.472 0.985
11 C20 C C20 N Y N 0 6.51 -0.093 -0.092
12 O23 O O23 N N N 0 7.839 -0.364 0.001
13 C24 C C24 N N N 0 8.464 -0.945 -1.146
14 C21 C C21 N Y N 0 5.822 -0.38 -1.262
15 C22 C C22 N Y N 0 4.471 -0.104 -1.354
16 C18 C C18 N Y N 0 4.484 0.741 0.889
17 C17 C C17 N Y N 0 3.804 0.458 -0.281
18 C16 C C16 N N N 0 2.331 0.758 -0.385
19 S15 S S15 N N N 0 1.382 -0.681 0.167
20 C12 C C12 N Y N 0 -0.256 -0.071 -0.054
21 N13 N N13 N Y N 0 -0.589 1.117 -0.503
22 H8A H H8A N N N 0 -8.453 1.053 1.164
23 N14 N N14 N Y N 0 -1.87 1.22 -0.535
24 O11 O O11 N Y N 0 -1.397 -0.737 0.206
25 O7 O O7 N N N 0 -7.93 -0.747 0.241
26 O9 O O9 N N N 0 -7.241 1.271 -0.524
27 H8 H H8 N N N 0 -9.255 0.732 -0.407
28 H4 H H4 N N N 0 -4.46 1.747 -0.72
29 H1 H H1 N N N 0 -5.964 -2.654 0.947
30 H2 H H2 N N N 0 -3.561 -2.18 0.752
31 H24 H H24 N N N 0 8.361 -0.271 -1.996
32 H24A H H24A N N N 0 9.521 -1.11 -0.938
33 H24B H H24B N N N 0 7.986 -1.897 -1.377
34 H21 H H21 N N N 0 6.342 -0.819 -2.1
35 H22 H H22 N N N 0 3.936 -0.327 -2.265
36 H18 H H18 N N N 0 3.96 1.176 1.727
37 H16 H H16 N N N 0 2.089 1.615 0.243
38 H16A H H16A N N N 0 2.078 0.984 -1.421



34O : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 O7 C O sing 1.44 N N
2 C8 O9 C O sing 1.44 N N
3 C10 C3 C C sing 1.48 N Y
4 C10 N14 C N doub 1.31 N Y
5 C10 O11 C O sing 1.35 N Y
6 C6 C5 C C doub 1.39 N Y
7 C6 C1 C C sing 1.39 N Y
8 C6 O7 C O sing 1.37 N N
9 C5 C4 C C sing 1.38 N Y
10 C5 O9 C O sing 1.37 N N
11 C4 C3 C C doub 1.4 N Y
12 C1 C2 C C doub 1.38 N Y
13 C2 C3 C C sing 1.4 N Y
14 F25 C19 F C sing 1.35 N N
15 C19 C20 C C doub 1.39 N Y
16 C19 C18 C C sing 1.38 N Y
17 C20 O23 C O sing 1.36 N N
18 C20 C21 C C sing 1.39 N Y
19 O23 C24 O C sing 1.43 N N
20 C21 C22 C C doub 1.38 N Y
21 C22 C17 C C sing 1.38 N Y
22 C18 C17 C C doub 1.38 N Y
23 C17 C16 C C sing 1.51 N N
24 C16 S15 C S sing 1.81 N N
25 S15 C12 S C sing 1.76 N N
26 C12 N13 C N doub 1.31 N Y
27 C12 O11 C O sing 1.35 N Y
28 N13 N14 N N sing 1.29 N Y
29 C8 H8 C H sing 1.09 N N
30 C8 H8A C H sing 1.09 N N
31 C4 H4 C H sing 1.08 N N
32 C1 H1 C H sing 1.08 N N
33 C2 H2 C H sing 1.08 N N
34 C24 H24 C H sing 1.09 N N
35 C24 H24A C H sing 1.09 N N
36 C24 H24B C H sing 1.09 N N
37 C21 H21 C H sing 1.08 N N
38 C22 H22 C H sing 1.08 N N
39 C18 H18 C H sing 1.08 N N
40 C16 H16 C H sing 1.09 N N
41 C16 H16A C H sing 1.09 N N



34O : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
34O 3f7z Open in New Window Bound ligand 2 1