Chemical Components in the PDB

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1O3 : Summary

Code

1O3

One-letter code

X

Molecule name

2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid
OpenEye OEToolkits 1.7.6 2-[(4-bromanyl-2-fluoranyl-phenyl)sulfonylamino]-5-phenoxy-benzoic acid

Formula

C19 H13 Br F N O5 S

Formal charge

0

Molecular weight

466.278 Da

SMILES

TypeProgramVersionDescriptor
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
1O3

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

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 BR1 BR BR1 N N N 0 4.979 -2.322 0.174
2 C1 C C1 N Y N 0 1.738 0.174 0.836
3 C11 C C11 N Y N 0 -1.07 1.472 -0.261
4 C12 C C12 N Y N 0 -1.168 0.332 -1.073
5 C13 C C13 N Y N 0 -2.07 -0.682 -0.735
6 C14 C C14 N Y N 0 -2.856 -0.555 0.394
7 C15 C C15 N Y N 0 -2.754 0.577 1.195
8 C16 C C16 N Y N 0 -1.868 1.584 0.871
9 C17 C C17 N N N 0 -0.327 0.204 -2.275
10 C2 C C2 N Y N 0 2.57 -0.931 0.783
11 C21 C C21 N Y N 0 -5.05 -1.34 0.452
12 C22 C C22 N Y N 0 -5.971 -2.35 0.691
13 C23 C C23 N Y N 0 -7.308 -2.143 0.414
14 C24 C C24 N Y N 0 -7.729 -0.931 -0.101
15 C25 C C25 N Y N 0 -6.814 0.077 -0.34
16 C26 C C26 N Y N 0 -5.476 -0.122 -0.06
17 C3 C C3 N Y N 0 3.84 -0.813 0.248
18 C4 C C4 N Y N 0 4.278 0.407 -0.233
19 C5 C C5 N Y N 0 3.447 1.511 -0.18
20 C6 C C6 N Y N 0 2.175 1.394 0.349
21 F27 F F27 N N N 0 0.497 0.06 1.359
22 H1 H H1 N N N 0 2.229 -1.884 1.159
23 H10 H H10 N N N 0 -8.025 -2.929 0.599
24 H11 H H11 N N N 0 -8.776 -0.772 -0.318
25 H12 H H12 N N N 0 -7.146 1.023 -0.743
26 H13 H H13 N N N 0 -4.762 0.666 -0.246
27 H2 H H2 N N N 0 5.27 0.499 -0.65
28 H3 H H3 N N N 0 3.789 2.464 -0.556
29 H4 H H4 N N N 0 -0.301 3.006 -1.392
30 H5 H H5 N N N 0 -2.152 -1.562 -1.355
31 H6 H H6 N N N 0 -3.373 0.67 2.076
32 H7 H H7 N N N 0 -1.792 2.458 1.5
33 H8 H H8 N N N 0 0.148 -0.931 -3.831
34 H9 H H9 N N N 0 -5.642 -3.297 1.092
35 N10 N N10 N N N 0 -0.173 2.484 -0.584
36 O18 O O18 N N N 0 -0.424 -0.892 -3.053
37 O19 O O19 N N N 0 0.455 1.088 -2.566
38 O20 O O20 N N N 0 -3.734 -1.54 0.723
39 O8 O O8 N N N 0 0.596 2.853 1.732
40 O9 O O9 N N N 0 1.831 3.87 -0.189
41 S7 S S7 N N N 0 1.114 2.799 0.409



1O3 : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 BR1 C3 BR C sing 1.89 N N
2 C24 C23 C C doub 1.38 N Y
3 C24 C25 C C sing 1.38 N Y
4 C23 C22 C C sing 1.38 N Y
5 C25 C26 C C doub 1.38 N Y
6 C22 C21 C C doub 1.39 N Y
7 C3 C4 C C doub 1.38 N Y
8 C3 C2 C C sing 1.38 N Y
9 C26 C21 C C sing 1.39 N Y
10 C21 O20 C O sing 1.36 N N
11 C4 C5 C C sing 1.38 N Y
12 C2 C1 C C doub 1.38 N Y
13 O20 C14 O C sing 1.36 N N
14 O19 C17 O C doub 1.22 N N
15 C5 C6 C C doub 1.38 N Y
16 C13 C14 C C doub 1.38 N Y
17 C13 C12 C C sing 1.4 N Y
18 C1 F27 C F sing 1.35 N N
19 C1 C6 C C sing 1.38 N Y
20 C14 C15 C C sing 1.39 N Y
21 C17 C12 C C sing 1.47 N N
22 C17 O18 C O sing 1.35 N N
23 C6 S7 C S sing 1.76 N N
24 C12 C11 C C doub 1.4 N Y
25 C15 C16 C C doub 1.38 N Y
26 C11 C16 C C sing 1.39 N Y
27 C11 N10 C N sing 1.39 N N
28 S7 N10 S N sing 1.66 N N
29 S7 O9 S O doub 1.42 N N
30 S7 O8 S O doub 1.42 N N
31 C2 H1 C H sing 1.08 N N
32 C4 H2 C H sing 1.08 N N
33 C5 H3 C H sing 1.08 N N
34 N10 H4 N H sing 0.97 N N
35 C13 H5 C H sing 1.08 N N
36 C15 H6 C H sing 1.08 N N
37 C16 H7 C H sing 1.08 N N
38 O18 H8 O H sing 0.97 N N
39 C22 H9 C H sing 1.08 N N
40 C23 H10 C H sing 1.08 N N
41 C24 H11 C H sing 1.08 N N
42 C25 H12 C H sing 1.08 N N
43 C26 H13 C H sing 1.08 N N



1O3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1O3 4ju4 Open in New Window Bound ligand 2 1