Chemical Components in the PDB

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O55 : Summary

Code

O55

One-letter code

X

Molecule name

1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

Formula

C16 H19 Br N4 O4 S

Formal charge

0

Molecular weight

443.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N

IUPAC InChI

InChI=1S/C16H19BrN4O4S/c17-12-2-1-11(15(22)9-12)10-19-7-8-20-16(23)21-13-3-5-14(6-4-13)26(18,24)25/h1-6,9,19,22H,7-8,10H2,(H2,18,24,25)(H2,20,21,23)

IUPAC InChI key

VTRVGGSRBCQHQF-UHFFFAOYSA-N
O55

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-05

Last modified at

2020-09-18

Status

Released

Obsoleted

Not Assigned



O55 : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -7.128 -0.963 0.544
2 C12 C C2 N N N 0 -2.475 -0.993 -0.267
3 C16 C C3 N N N 0 1.147 -1.835 -0.215
4 C15 C C4 N N N 0 -0.041 -0.871 -0.225
5 C18 C C5 N N N 0 3.564 -1.963 -0.176
6 C19 C C6 N Y N 0 4.828 -1.142 -0.146
7 C05 C C7 N Y N 0 -7.284 0.279 -0.045
8 C06 C C8 N Y N 0 -6.227 0.867 -0.716
9 C07 C C9 N Y N 0 -5.012 0.214 -0.8
10 C08 C C10 N Y N 0 -4.853 -1.033 -0.21
11 C09 C C11 N Y N 0 -5.915 -1.618 0.468
12 C20 C C12 N Y N 0 5.276 -0.601 1.051
13 C22 C C13 N Y N 0 6.44 0.153 1.076
14 C23 C C14 N Y N 0 7.149 0.366 -0.091
15 C25 C C15 N Y N 0 6.7 -0.174 -1.283
16 C26 C C16 N Y N 0 5.543 -0.931 -1.309
17 N01 N N1 N N N 0 -8.797 2.041 1.432
18 N11 N N2 N N N 0 -3.624 -1.697 -0.294
19 N14 N N3 N N N 0 -1.291 -1.636 -0.254
20 N17 N N4 N N N 0 2.399 -1.068 -0.186
21 O03 O O1 N N N 0 -8.874 2.019 -1.035
22 O04 O O2 N N N 0 -9.814 0.111 0.278
23 O13 O O3 N N N 0 -2.506 0.222 -0.255
24 O21 O O4 N N N 0 4.576 -0.811 2.197
25 S02 S S1 N N N 0 -8.832 1.114 0.06
26 BR1 BR BR1 N N N 0 8.736 1.394 -0.058
27 H1 H H1 N N N 0 -7.956 -1.419 1.067
28 H2 H H2 N N N 0 1.09 -2.473 0.667
29 H3 H H3 N N N 0 1.12 -2.453 -1.113
30 H4 H H4 N N N 0 -0.015 -0.253 0.672
31 H5 H H5 N N N 0 0.015 -0.234 -1.107
32 H6 H H6 N N N 0 3.555 -2.582 -1.073
33 H7 H H7 N N N 0 3.525 -2.601 0.707
34 H8 H H8 N N N 0 -6.351 1.836 -1.174
35 H9 H H9 N N N 0 -4.187 0.673 -1.324
36 H10 H H10 N N N 0 -5.794 -2.587 0.928
37 H11 H H11 N N N 0 6.79 0.575 2.006
38 H12 H H12 N N N 0 7.255 -0.007 -2.194
39 H13 H H13 N N N 0 5.194 -1.352 -2.24
40 H14 H H14 N N N 0 -9.302 2.868 1.472
41 H15 H H15 N N N 0 -8.27 1.757 2.196
42 H16 H H16 N N N 0 -3.599 -2.663 -0.372
43 H17 H H17 N N N 0 -1.265 -2.606 -0.264
44 H18 H H18 N N N 0 2.42 -0.439 0.603
45 H20 H H20 N N N 0 4.844 -1.603 2.682



O55 : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 BR1 C23 BR C sing 1.89 N N
2 C23 C22 C C doub 1.38 N Y
3 C23 C25 C C sing 1.38 N Y
4 C22 C20 C C sing 1.39 N Y
5 C25 C26 C C doub 1.38 N Y
6 C20 O21 C O sing 1.36 N N
7 C20 C19 C C doub 1.39 N Y
8 C26 C19 C C sing 1.38 N Y
9 C19 C18 C C sing 1.51 N N
10 C18 N17 C N sing 1.47 N N
11 C16 N17 C N sing 1.47 N N
12 C16 C15 C C sing 1.53 N N
13 N14 C15 N C sing 1.47 N N
14 N14 C12 N C sing 1.35 N N
15 O13 C12 O C doub 1.22 N N
16 C12 N11 C N sing 1.35 N N
17 N11 C08 N C sing 1.4 N N
18 C09 C08 C C doub 1.39 N Y
19 C09 C10 C C sing 1.38 N Y
20 C08 C07 C C sing 1.39 N Y
21 C10 C05 C C doub 1.38 N Y
22 C07 C06 C C doub 1.38 N Y
23 C05 C06 C C sing 1.38 N Y
24 C05 S02 C S sing 1.76 N N
25 N01 S02 N S sing 1.66 N N
26 S02 O03 S O doub 1.42 N N
27 S02 O04 S O doub 1.42 N N
28 C10 H1 C H sing 1.08 N N
29 C16 H2 C H sing 1.09 N N
30 C16 H3 C H sing 1.09 N N
31 C15 H4 C H sing 1.09 N N
32 C15 H5 C H sing 1.09 N N
33 C18 H6 C H sing 1.09 N N
34 C18 H7 C H sing 1.09 N N
35 C06 H8 C H sing 1.08 N N
36 C07 H9 C H sing 1.08 N N
37 C09 H10 C H sing 1.08 N N
38 C22 H11 C H sing 1.08 N N
39 C25 H12 C H sing 1.08 N N
40 C26 H13 C H sing 1.08 N N
41 N01 H14 N H sing 0.97 N N
42 N01 H15 N H sing 0.97 N N
43 N11 H16 N H sing 0.97 N N
44 N14 H17 N H sing 0.97 N N
45 N17 H18 N H sing 1.01 N N
46 O21 H20 O H sing 0.97 N N



O55 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O55 6xzo Open in New Window Bound ligand 2 1