|
1O3 : Summary
Code
|
1O3
|
One-letter code
|
X
|
Molecule name
|
2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid
|
Systematic names
|
|
Formula
|
C19 H13 Br F N O5 S
|
Formal charge
|
0
|
Molecular weight
|
466.278 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(c1c(F)cc(Br)cc1)Nc3ccc(Oc2ccccc2)cc3C(=O)O |
SMILES
|
CACTVS |
3.370 |
OC(=O)c1cc(Oc2ccccc2)ccc1N[S](=O)(=O)c3ccc(Br)cc3F |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)Oc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc(cc3F)Br |
Canonical SMILES
|
CACTVS |
3.370 |
OC(=O)c1cc(Oc2ccccc2)ccc1N[S](=O)(=O)c3ccc(Br)cc3F |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)Oc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc(cc3F)Br |
|
IUPAC InChI | InChI=1S/C19H13BrFNO5S/c20-12-6-9-18(16(21)10-12)28(25,26)22-17-8-7-14(11-15(17)19(23)24)27-13-4-2-1-3-5-13/h1-11,22H,(H,23,24) |
IUPAC InChI key | ONNNBBBPFLLYHY-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
41 (28 without Hydrogen)
|
Polymer type
|
Bound ligand
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Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-04-08
|
Last modified at
|
2013-11-22
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
1O3 : Atoms of Molecule
Total Number of Atoms: 41
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 |
1.738 |
0.174 |
0.836 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
2.57 |
-0.931 |
0.783 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
3.84 |
-0.813 |
0.248 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
4.278 |
0.407 |
-0.233 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
3.447 |
1.511 |
-0.18 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
2.175 |
1.394 |
0.349 |
7 |
S7 |
S |
S7 |
N |
N |
N |
0 |
1.114 |
2.799 |
0.409 |
8 |
O8 |
O |
O8 |
N |
N |
N |
0 |
0.596 |
2.853 |
1.732 |
9 |
O9 |
O |
O9 |
N |
N |
N |
0 |
1.831 |
3.87 |
-0.189 |
10 |
N10 |
N |
N10 |
N |
N |
N |
0 |
-0.173 |
2.484 |
-0.584 |
11 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-1.07 |
1.472 |
-0.261 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-1.168 |
0.332 |
-1.073 |
13 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-2.07 |
-0.682 |
-0.735 |
14 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-2.856 |
-0.555 |
0.394 |
15 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-2.754 |
0.577 |
1.195 |
16 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-1.868 |
1.584 |
0.871 |
17 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-0.327 |
0.204 |
-2.275 |
18 |
O18 |
O |
O18 |
N |
N |
N |
0 |
-0.424 |
-0.892 |
-3.053 |
19 |
O19 |
O |
O19 |
N |
N |
N |
0 |
0.455 |
1.088 |
-2.566 |
20 |
O20 |
O |
O20 |
N |
N |
N |
0 |
-3.734 |
-1.54 |
0.723 |
21 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-5.476 |
-0.122 |
-0.06 |
22 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
-5.05 |
-1.34 |
0.452 |
23 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-5.971 |
-2.35 |
0.691 |
24 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-7.308 |
-2.143 |
0.414 |
25 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-7.729 |
-0.931 |
-0.101 |
26 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
-6.814 |
0.077 |
-0.34 |
27 |
F27 |
F |
F27 |
N |
N |
N |
0 |
0.497 |
0.06 |
1.359 |
28 |
BR1 |
BR |
BR1 |
N |
N |
N |
0 |
4.979 |
-2.322 |
0.174 |
29 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.229 |
-1.884 |
1.159 |
30 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.27 |
0.499 |
-0.65 |
31 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.789 |
2.464 |
-0.556 |
32 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.301 |
3.006 |
-1.392 |
33 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.152 |
-1.562 |
-1.355 |
34 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.373 |
0.67 |
2.076 |
35 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.792 |
2.458 |
1.5 |
36 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.148 |
-0.931 |
-3.831 |
37 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-5.642 |
-3.297 |
1.092 |
38 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-8.025 |
-2.929 |
0.599 |
39 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-8.776 |
-0.772 |
-0.318 |
40 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-7.146 |
1.023 |
-0.743 |
41 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.762 |
0.666 |
-0.246 |
1O3 : Chemical Bonds
Total Number of Bonds: 43
1O3 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1O3 |
4ju4 |
Bound ligand
|
2 |
1 |
|