Chemical Components in the PDB

pdbe.org/chem
spacer

0UA : Summary

Code

0UA

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C14 H7 Cl2 F N2 O4 S

Formal charge

0

Molecular weight

389.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FS(=O)(=O)c3cccc(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3
SMILES CACTVS 3.370 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S](F)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl
Canonical SMILES CACTVS 3.370 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S](F)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl

IUPAC InChI

InChI=1S/C14H7Cl2FN2O4S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-2-1-3-9(4-7)24(17,21)22/h1-6,20H

IUPAC InChI key

QNTFSMWZVMUNMD-UHFFFAOYSA-N
0UA

wwPDB Information

Atom count

31 (24 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



0UA : Atoms of Molecule

Total Number of Atoms: 31
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 1.164 0.468 0.0070
2 C12 C C12 N Y N 0 -0.968 0.125 0.019
3 C15 C C15 N Y N 0 -2.296 -0.524 0.025
4 C16 C C16 N Y N 0 -2.395 -1.916 0.031
5 C17 C C17 N Y N 0 -3.638 -2.516 0.037
6 C18 C C18 N Y N 0 -4.784 -1.74 0.037
7 C19 C C19 N Y N 0 -4.692 -0.359 0.032
8 C2 C C2 N Y N 0 5.374 -0.103 -0.013
9 C20 C C20 N Y N 0 -3.456 0.253 0.032
10 C3 C C3 N Y N 0 4.849 1.183 -0.0050
11 C4 C C4 N Y N 0 3.483 1.373 0.0010
12 C5 C C5 N Y N 0 2.627 0.269 0.0
13 C6 C C6 N Y N 0 3.158 -1.022 -0.0090
14 C7 C C7 N Y N 0 4.525 -1.204 -0.021
15 CL8 CL CL8 N N N 0 5.187 -2.809 -0.038
16 CL9 CL CL9 N N N 0 5.915 2.554 -0.0030
17 F1 F N1 N N Y 0 -7.338 -0.291 -0.576
18 H1 H H1 N N N 0 7.114 -0.343 0.863
19 H2 H H2 N N N 0 3.076 2.373 0.0080
20 H3 H H3 N N N 0 2.499 -1.878 -0.01
21 H4 H H4 N N N 0 -1.502 -2.523 0.03
22 H5 H H5 N N N 0 -3.717 -3.593 0.041
23 H6 H H6 N N N 0 -5.754 -2.214 0.041
24 H7 H H7 N N N 0 -3.386 1.331 0.032
25 N13 N N13 N Y N 0 -0.735 1.417 0.021
26 N14 N N14 N Y N 0 0.535 1.622 0.016
27 O1 O O1 N N N 0 6.72 -0.286 -0.019
28 O11 O O11 N Y N 0 0.226 -0.502 0.012
29 O22 O O22 N N N 0 -5.939 1.669 -0.901
30 O23 O O23 N N N 0 -6.488 0.847 1.395
31 S21 S S21 N N N 0 -6.157 0.619 0.031



0UA : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C2 O C sing 1.36 N N
2 CL9 C3 CL C sing 1.74 N N
3 CL8 C7 CL C sing 1.74 N N
4 C2 C3 C C doub 1.39 N Y
5 C2 C7 C C sing 1.39 N Y
6 C3 C4 C C sing 1.38 N Y
7 C7 C6 C C doub 1.38 N Y
8 C4 C5 C C doub 1.4 N Y
9 C6 C5 C C sing 1.4 N Y
10 C5 C10 C C sing 1.48 N N
11 C10 N14 C N doub 1.31 N Y
12 C10 O11 C O sing 1.35 N Y
13 N14 N13 N N sing 1.29 N Y
14 O11 C12 O C sing 1.35 N Y
15 C12 N13 C N doub 1.31 N Y
16 C12 C15 C C sing 1.48 N N
17 C16 C15 C C doub 1.4 N Y
18 C16 C17 C C sing 1.38 N Y
19 C15 C20 C C sing 1.4 N Y
20 C17 C18 C C doub 1.38 N Y
21 C20 C19 C C doub 1.38 N Y
22 C18 C19 C C sing 1.38 N Y
23 C19 S21 C S sing 1.76 N N
24 S21 O23 S O doub 1.42 N N
25 S21 O22 S O doub 1.42 N N
26 O1 H1 O H sing 0.97 N N
27 C4 H2 C H sing 1.08 N N
28 C6 H3 C H sing 1.08 N N
29 C16 H4 C H sing 1.08 N N
30 C17 H5 C H sing 1.08 N N
31 C18 H6 C H sing 1.08 N N
32 C20 H7 C H sing 1.08 N N
33 S21 F1 S F sing 1.61 N N



0UA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0UA 4fi7 Open in New Window Bound ligand 2 1