![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
D3B : Summary
Code ![](/pdbe/static/images/help.png)
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D3B
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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-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)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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C15 H17 N3 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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335.378 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 |
Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O)(=O)N)C |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O)(=O)N)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H17N3O4S/c1-9-3-4-10(2)12(7-9)17-15(20)18-13-8-11(23(16,21)22)5-6-14(13)19/h3-8,19H,1-2H3,(H2,16,21,22)(H2,17,18,20) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ITJAYNQSUKWUOO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (23 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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2017-12-15
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-05
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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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D3B : Atoms of Molecule
Total Number of Atoms: 40
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C3 |
C |
C1 |
N |
Y |
N |
0 |
3.49 |
2.311 |
0.335 |
2 |
C4 |
C |
C2 |
N |
Y |
N |
0 |
3.917 |
0.998 |
0.273 |
3 |
C5 |
C |
C3 |
N |
Y |
N |
0 |
3.019 |
-0.012 |
-0.022 |
4 |
C6 |
C |
C4 |
N |
Y |
N |
0 |
1.69 |
0.287 |
-0.257 |
5 |
C7 |
C |
C5 |
N |
Y |
N |
0 |
-3.323 |
0.298 |
-0.24 |
6 |
C8 |
C |
C6 |
N |
Y |
N |
0 |
-3.047 |
-1.062 |
-0.29 |
7 |
N20 |
N |
N1 |
N |
N |
N |
0 |
-2.323 |
1.228 |
-0.548 |
8 |
C22 |
C |
C7 |
N |
N |
N |
0 |
-1.042 |
0.974 |
-0.218 |
9 |
O23 |
O |
O1 |
N |
N |
N |
0 |
-0.741 |
-0.099 |
0.27 |
10 |
N24 |
N |
N2 |
N |
N |
N |
0 |
-0.094 |
1.908 |
-0.428 |
11 |
C1 |
C |
C8 |
N |
Y |
N |
0 |
1.255 |
1.603 |
-0.197 |
12 |
C2 |
C |
C9 |
N |
Y |
N |
0 |
2.158 |
2.619 |
0.106 |
13 |
C9 |
C |
C10 |
N |
Y |
N |
0 |
-4.037 |
-1.977 |
0.009 |
14 |
C10 |
C |
C11 |
N |
Y |
N |
0 |
-5.302 |
-1.541 |
0.358 |
15 |
C11 |
C |
C12 |
N |
Y |
N |
0 |
-5.58 |
-0.187 |
0.408 |
16 |
C12 |
C |
C13 |
N |
Y |
N |
0 |
-4.594 |
0.733 |
0.111 |
17 |
O1 |
O |
O2 |
N |
N |
N |
0 |
1.735 |
3.909 |
0.179 |
18 |
S2 |
S |
S1 |
N |
N |
N |
0 |
3.57 |
-1.683 |
-0.1 |
19 |
O3 |
O |
O3 |
N |
N |
N |
0 |
2.642 |
-2.375 |
-0.924 |
20 |
O4 |
O |
O4 |
N |
N |
N |
0 |
4.964 |
-1.634 |
-0.371 |
21 |
N5 |
N |
N3 |
N |
N |
N |
0 |
3.413 |
-2.322 |
1.42 |
22 |
C13 |
C |
C14 |
N |
N |
N |
0 |
-4.899 |
2.208 |
0.161 |
23 |
C14 |
C |
C15 |
N |
N |
N |
0 |
-3.739 |
-3.454 |
-0.046 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
4.194 |
3.097 |
0.566 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.954 |
0.759 |
0.455 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.991 |
-0.503 |
-0.488 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.06 |
-1.404 |
-0.563 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.553 |
2.055 |
-0.999 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.344 |
2.792 |
-0.74 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-6.075 |
-2.258 |
0.591 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-6.569 |
0.151 |
0.681 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.441 |
4.178 |
1.06 |
33 |
H10 |
H |
H10 |
N |
N |
N |
0 |
3.236 |
-3.27 |
1.532 |
34 |
H11 |
H |
H11 |
N |
N |
N |
0 |
3.497 |
-1.749 |
2.198 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-5.254 |
2.539 |
-0.815 |
36 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-5.669 |
2.395 |
0.909 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.995 |
2.758 |
0.424 |
38 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.947 |
-3.829 |
-1.048 |
39 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-2.69 |
-3.621 |
0.195 |
40 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-4.366 |
-3.978 |
0.676 |
D3B : Chemical Bonds
Total Number of Bonds: 41
D3B : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
D3B |
6faf ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724421837182) |
Bound ligand
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2 |
1 |
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