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O55 : Summary
Code ![](/pdbe/static/images/help.png)
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O55
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C16 H19 Br N4 O4 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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443.315 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | VTRVGGSRBCQHQF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (26 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-02-05
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Last modified at ![](/pdbe/static/images/help.png)
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2020-09-18
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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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
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](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725549801863) |
Bound ligand
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2 |
1 |
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