Chemical Components in the PDB

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0UC : Summary

Code

0UC

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromo-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]-4-bromanyl-benzenesulfonyl fluoride

Formula

C14 H6 Br Cl2 F N2 O4 S

Formal charge

0

Molecular weight

468.082 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FS(=O)(=O)c3ccc(Br)c(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3
SMILES CACTVS 3.370 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br
Canonical SMILES CACTVS 3.370 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br

IUPAC InChI

InChI=1S/C14H6BrCl2FN2O4S/c15-9-2-1-7(25(18,22)23)5-8(9)14-20-19-13(24-14)6-3-10(16)12(21)11(17)4-6/h1-5,21H

IUPAC InChI key

KMBWJLSUKYOSGS-UHFFFAOYSA-N
0UC

wwPDB Information

Atom count

31 (25 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



0UC : 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 BR1 BR BR1 N N N 0 0.747 -2.461 0.0
2 C10 C C10 N Y N 0 -1.323 0.942 0.016
3 C12 C C12 N Y N 0 0.816 0.646 0.021
4 C15 C C15 N Y N 0 2.157 0.027 0.021
5 C16 C C16 N Y N 0 2.288 -1.364 0.011
6 C17 C C17 N Y N 0 3.545 -1.935 0.011
7 C18 C C18 N Y N 0 4.672 -1.134 0.02
8 C19 C C19 N Y N 0 4.549 0.245 0.03
9 C2 C C2 N Y N 0 -5.52 0.278 -0.0030
10 C20 C C20 N Y N 0 3.3 0.829 0.024
11 C3 C C3 N Y N 0 -5.024 1.576 0.0020
12 C4 C C4 N Y N 0 -3.662 1.796 0.0080
13 C5 C C5 N Y N 0 -2.782 0.711 0.0090
14 C6 C C6 N Y N 0 -3.285 -0.592 0.0090
15 C7 C C7 N Y N 0 -4.647 -0.803 -0.0020
16 CL8 CL CL8 N N N 0 -5.273 -2.423 -0.0080
17 CL9 CL CL9 N N N 0 -6.119 2.923 0.0010
18 F1 F N1 N N Y 0 7.194 0.374 -0.574
19 H1 H H1 N N N 0 -7.247 0.0060 -0.894
20 H2 H H2 N N N 0 -3.277 2.805 0.012
21 H3 H H3 N N N 0 -2.607 -1.433 0.014
22 H4 H H4 N N N 0 3.648 -3.01 0.0040
23 H5 H H5 N N N 0 5.653 -1.586 0.019
24 H6 H H6 N N N 0 3.205 1.905 0.027
25 N13 N N13 N Y N 0 0.554 1.933 0.026
26 N14 N N14 N Y N 0 -0.721 2.11 0.021
27 O1 O O1 N N N 0 -6.862 0.066 -0.0090
28 O11 O O11 N Y N 0 -0.365 -0.0070 0.012
29 O22 O O22 N N N 0 6.315 1.486 1.399
30 O23 O O23 N N N 0 5.752 2.303 -0.895
31 S21 S S21 N N N 0 5.992 1.255 0.035



0UC : 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 C2 C3 C C doub 1.39 N Y
4 C2 C7 C C sing 1.39 N Y
5 CL8 C7 CL C sing 1.74 N N
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 N13 C12 N C doub 1.31 N Y
16 C12 C15 C C sing 1.48 N N
17 BR1 C16 BR C sing 1.89 N N
18 C15 C16 C C doub 1.4 N Y
19 C15 C20 C C sing 1.4 N Y
20 C16 C17 C C sing 1.38 N Y
21 C20 C19 C C doub 1.38 N Y
22 C17 C18 C C doub 1.38 N Y
23 C19 C18 C C sing 1.38 N Y
24 C19 S21 C S sing 1.76 N N
25 O23 S21 O S doub 1.42 N N
26 S21 O22 S O doub 1.42 N N
27 O1 H1 O H sing 0.97 N N
28 C4 H2 C H sing 1.08 N N
29 C6 H3 C H sing 1.08 N N
30 C17 H4 C H sing 1.08 N N
31 C18 H5 C H sing 1.08 N N
32 C20 H6 C H sing 1.08 N N
33 S21 F1 S F sing 1.61 N N



0UC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0UC 4fi8 Open in New Window Bound ligand 2 1