Chemical Components in the PDB

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0U7 : Summary

Code

0U7

One-letter code

X

Molecule name

3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
OpenEye OEToolkits 1.7.6 3-[5-[3,5-bis(chloranyl)phenyl]-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride

Formula

C14 H7 Cl2 F N2 O3 S

Formal charge

0

Molecular weight

373.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FS(=O)(=O)c3cccc(c1nnc(o1)c2cc(Cl)cc(Cl)c2)c3
SMILES CACTVS 3.370 F[S](=O)(=O)c1cccc(c1)c2oc(nn2)c3cc(Cl)cc(Cl)c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(cc(c3)Cl)Cl
Canonical SMILES CACTVS 3.370 F[S](=O)(=O)c1cccc(c1)c2oc(nn2)c3cc(Cl)cc(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(cc(c3)Cl)Cl

IUPAC InChI

InChI=1S/C14H7Cl2FN2O3S/c15-10-4-9(5-11(16)7-10)14-19-18-13(22-14)8-2-1-3-12(6-8)23(17,20)21/h1-7H

IUPAC InChI key

XFQASTJKVRWJHI-UHFFFAOYSA-N
0U7

wwPDB Information

Atom count

30 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-15

Last modified at

2013-02-15

Status

Released

Obsoleted

Not Assigned



0U7 : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N Y N 0 -2.118 1.999 -0.0080
2 C11 C C11 N Y N 0 -2.033 0.606 -0.015
3 C12 C C12 N Y N 0 -3.201 -0.159 -0.03
4 C13 C C13 N Y N 0 -0.712 -0.057 -0.011
5 C15 C C15 N Y N 0 1.416 -0.423 -0.0020
6 C19 C C19 N Y N 0 2.882 -0.239 0.0010
7 C20 C C20 N Y N 0 3.727 -1.35 -0.0050
8 C21 C C21 N Y N 0 5.096 -1.171 -0.0020
9 C22 C C22 N Y N 0 5.631 0.106 0.0060
10 C23 C C23 N Y N 0 4.798 1.211 0.012
11 C24 C C24 N Y N 0 3.427 1.046 0.0040
12 C7 C C7 N Y N 0 -4.431 0.466 -0.027
13 C8 C C8 N Y N 0 -4.508 1.848 -0.021
14 C9 C C9 N Y N 0 -3.355 2.611 -0.011
15 CL1 CL CL1 N N N 0 6.149 -2.552 -0.01
16 CL2 CL CL2 N N N 0 5.478 2.809 0.023
17 F1 F N1 N N Y 0 -5.538 -1.941 0.569
18 H1 H H1 N N N 0 -5.473 2.332 -0.024
19 H4 H H4 N N N 0 -3.422 3.689 -0.0070
20 H5 H H5 N N N 0 -1.218 2.596 0.0040
21 H6 H H6 N N N 0 -3.142 -1.237 -0.035
22 H7 H H7 N N N 0 3.311 -2.346 -0.011
23 H8 H H8 N N N 0 6.703 0.24 0.0090
24 H9 H H9 N N N 0 2.778 1.91 0.0080
25 N16 N N16 N Y N 0 0.776 -1.57 -0.01
26 N17 N N17 N Y N 0 -0.492 -1.352 -0.011
27 O14 O O14 N Y N 0 0.489 0.557 -0.0020
28 O4 O O4 N N N 0 -6.792 0.115 0.887
29 O5 O O5 N N N 0 -6.235 -0.71 -1.406
30 S3 S S3 N N N 0 -5.906 -0.497 -0.04



0U7 : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL1 C21 CL C sing 1.7366732 N N
2 CL2 C23 CL C sing 1.7366995 N N
3 C22 C21 C C doub 1.3845642 N Y
4 C22 C23 C C sing 1.3838172 N Y
5 C21 C20 C C sing 1.380656 N Y
6 C23 C24 C C doub 1.3809164 N Y
7 C20 C19 C C doub 1.3958446 N Y
8 C24 C19 C C sing 1.3958005 N Y
9 C19 C15 C C sing 1.477505 N N
10 C15 N16 C N doub 1.3134965 N Y
11 C15 O14 C O sing 1.3489733 N Y
12 N16 N17 N N sing 1.2866037 N Y
13 O14 C13 O C sing 1.3488803 N Y
14 N17 C13 N C doub 1.3135543 N Y
15 C13 C11 C C sing 1.4780481 N N
16 C10 C11 C C doub 1.3956084 N Y
17 C10 C9 C C sing 1.3801167 N Y
18 C11 C12 C C sing 1.3963072 N Y
19 C9 C8 C C doub 1.3826344 N Y
20 C12 C7 C C doub 1.3796862 N Y
21 C8 C7 C C sing 1.3841565 N Y
22 C7 S3 C S sing 1.7615796 N N
23 S3 O5 S O doub 1.4211143 N N
24 S3 O4 S O doub 1.4208691 N N
25 C8 H1 C H sing 1.0795786 N N
26 C9 H4 C H sing 1.0800875 N N
27 C10 H5 C H sing 1.0800709 N N
28 C12 H6 C H sing 1.0796249 N N
29 C20 H7 C H sing 1.0794017 N N
30 C22 H8 C H sing 1.0803467 N N
31 C24 H9 C H sing 1.0806077 N N
32 S3 F1 S F sing 1.6097953 N N



0U7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0U7 4fi6 Open in New Window Bound ligand 2 1