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FXD : Summary
Code ![](/pdbe/static/images/help.png)
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FXD
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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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2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate
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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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C21 H14 Br2 N2 O5
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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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534.154 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
[N+]([O-])(c1ccccc1C(=O)NCc2c(c(cc(c2)Br)Br)OC(=O)c3ccccc3)=O |
SMILES
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CACTVS |
3.385 |
[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-] |
Canonical SMILES
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CACTVS |
3.385 |
[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-] |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H14Br2N2O5/c22-15-10-14(12-24-20(26)16-8-4-5-9-18(16)25(28)29)19(17(23)11-15)30-21(27)13-6-2-1-3-7-13/h1-11H,12H2,(H,24,26) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | TYMXZAAQZPJROA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (30 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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2018-04-23
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Last modified at ![](/pdbe/static/images/help.png)
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2018-08-03
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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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FXD : Atoms of Molecule
Total Number of Atoms: 44
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N16 |
N |
N1 |
N |
N |
N |
1 |
-4.693 |
0.876 |
-0.915 |
2 |
C15 |
C |
C1 |
N |
Y |
N |
0 |
-4.321 |
1.775 |
0.2 |
3 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
2.634 |
-1.075 |
-0.004 |
4 |
C1 |
C |
C3 |
N |
Y |
N |
0 |
1.464 |
-0.585 |
-0.57 |
5 |
C10 |
C |
C4 |
N |
Y |
N |
0 |
-3.049 |
2.347 |
0.243 |
6 |
C9 |
C |
C5 |
N |
N |
N |
0 |
-2.069 |
2.057 |
-0.825 |
7 |
C12 |
C |
C6 |
N |
Y |
N |
0 |
-3.626 |
3.46 |
2.292 |
8 |
C14 |
C |
C7 |
N |
Y |
N |
0 |
-5.234 |
2.054 |
1.197 |
9 |
C7 |
C |
C8 |
N |
N |
N |
0 |
0.118 |
1.28 |
-1.567 |
10 |
C6 |
C |
C9 |
N |
Y |
N |
0 |
1.386 |
0.746 |
-0.954 |
11 |
C5 |
C |
C10 |
N |
Y |
N |
0 |
2.472 |
1.581 |
-0.773 |
12 |
C4 |
C |
C11 |
N |
Y |
N |
0 |
3.637 |
1.091 |
-0.21 |
13 |
C3 |
C |
C12 |
N |
Y |
N |
0 |
3.717 |
-0.236 |
0.175 |
14 |
O17 |
O |
O1 |
N |
N |
N |
0 |
-2.358 |
2.261 |
-1.987 |
15 |
C11 |
C |
C13 |
N |
Y |
N |
0 |
-2.706 |
3.194 |
1.299 |
16 |
C13 |
C |
C14 |
N |
Y |
N |
0 |
-4.888 |
2.895 |
2.24 |
17 |
O18 |
O |
O2 |
N |
N |
N |
-1 |
-5.84 |
0.479 |
-1.02 |
18 |
O19 |
O |
O3 |
N |
N |
N |
0 |
-3.854 |
0.538 |
-1.73 |
19 |
N8 |
N |
N2 |
N |
N |
N |
0 |
-0.853 |
1.567 |
-0.509 |
20 |
BR1 |
BR |
BR1 |
N |
N |
N |
0 |
5.121 |
2.237 |
0.036 |
21 |
BR2 |
BR |
BR2 |
N |
N |
N |
0 |
2.741 |
-2.886 |
0.528 |
22 |
O20 |
O |
O4 |
N |
N |
N |
0 |
0.397 |
-1.408 |
-0.747 |
23 |
C21 |
C |
C15 |
N |
N |
N |
0 |
-0.489 |
-1.488 |
0.264 |
24 |
O22 |
O |
O5 |
N |
N |
N |
0 |
-0.314 |
-0.84 |
1.277 |
25 |
C25 |
C |
C16 |
N |
Y |
N |
0 |
-1.673 |
-2.362 |
0.142 |
26 |
C30 |
C |
C17 |
N |
Y |
N |
0 |
-2.593 |
-2.447 |
1.189 |
27 |
C29 |
C |
C18 |
N |
Y |
N |
0 |
-3.697 |
-3.266 |
1.068 |
28 |
C26 |
C |
C19 |
N |
Y |
N |
0 |
-1.88 |
-3.104 |
-1.023 |
29 |
C27 |
C |
C20 |
N |
Y |
N |
0 |
-2.988 |
-3.919 |
-1.13 |
30 |
C28 |
C |
C21 |
N |
Y |
N |
0 |
-3.893 |
-4.002 |
-0.087 |
31 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.362 |
4.115 |
3.109 |
32 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-6.22 |
1.616 |
1.163 |
33 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.338 |
2.195 |
-2.117 |
34 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.296 |
0.538 |
-2.25 |
35 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.412 |
2.617 |
-1.072 |
36 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.627 |
-0.616 |
0.615 |
37 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.723 |
3.639 |
1.338 |
38 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.604 |
3.106 |
3.02 |
39 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.622 |
1.404 |
0.419 |
40 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.442 |
-1.873 |
2.091 |
41 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.41 |
-3.333 |
1.877 |
42 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.174 |
-3.039 |
-1.838 |
43 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.149 |
-4.492 |
-2.031 |
44 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-4.759 |
-4.642 |
-0.177 |
FXD : Chemical Bonds
Total Number of Bonds: 46
FXD : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
FXD |
6d6a ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724446187908) |
Bound ligand
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8 |
1 |
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