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JPB : Summary
Code ![](/pdbe/static/images/help.png)
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JPB
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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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~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide
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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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C11 H7 Cl3 N2 O3
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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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321.544 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 |
Clc1cc(Cl)c(C(=O)N[CH]2CC(=O)NC2=O)c(Cl)c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1c(cc(c(c1Cl)C(=O)NC2CC(=O)NC2=O)Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1cc(Cl)c(C(=O)N[C@H]2CC(=O)NC2=O)c(Cl)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1c(cc(c(c1Cl)C(=O)N[C@H]2CC(=O)NC2=O)Cl)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H7Cl3N2O3/c12-4-1-5(13)9(6(14)2-4)11(19)15-7-3-8(17)16-10(7)18/h1-2,7H,3H2,(H,15,19)(H,16,17,18)/t7-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LBWIBZYKUVIBKH-ZETCQYMHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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26 (19 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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2019-03-14
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Last modified at ![](/pdbe/static/images/help.png)
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2019-08-02
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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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JPB : Atoms of Molecule
Total Number of Atoms: 26
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
S |
N |
N |
0 |
-2.754 |
0.572 |
0.366 |
2 |
C5 |
C |
C2 |
N |
N |
N |
0 |
-0.383 |
0.25 |
0.829 |
3 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
1.016 |
0.106 |
0.382 |
4 |
C11 |
C |
C4 |
N |
Y |
N |
0 |
1.535 |
-1.16 |
0.094 |
5 |
C7 |
C |
C5 |
N |
Y |
N |
0 |
1.828 |
1.235 |
0.241 |
6 |
C8 |
C |
C6 |
N |
Y |
N |
0 |
3.136 |
1.093 |
-0.178 |
7 |
C9 |
C |
C7 |
N |
Y |
N |
0 |
3.644 |
-0.165 |
-0.457 |
8 |
C10 |
C |
C8 |
N |
Y |
N |
0 |
2.844 |
-1.287 |
-0.323 |
9 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-4.473 |
-0.778 |
-0.431 |
10 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-1.365 |
0.429 |
-0.077 |
11 |
C3 |
C |
C9 |
N |
N |
N |
0 |
-3.578 |
1.356 |
-0.676 |
12 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-3.108 |
-1.705 |
1.124 |
13 |
C1 |
C |
C10 |
N |
N |
N |
0 |
-3.44 |
-0.775 |
0.421 |
14 |
C2 |
C |
C11 |
N |
N |
N |
0 |
-4.643 |
0.369 |
-1.1 |
15 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-5.513 |
0.583 |
-1.918 |
16 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-0.651 |
0.208 |
2.014 |
17 |
CL1 |
CL |
CL1 |
N |
N |
N |
0 |
1.193 |
2.813 |
0.589 |
18 |
CL2 |
CL |
CL2 |
N |
N |
N |
0 |
5.289 |
-0.334 |
-0.984 |
19 |
CL3 |
CL |
CL3 |
N |
N |
N |
0 |
0.534 |
-2.568 |
0.261 |
20 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.796 |
1.064 |
1.338 |
21 |
H2 |
H |
H2 |
N |
N |
N |
0 |
3.764 |
1.964 |
-0.288 |
22 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.247 |
-2.265 |
-0.543 |
23 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-5.051 |
-1.548 |
-0.553 |
24 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.151 |
0.463 |
-1.023 |
25 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-4.03 |
2.237 |
-0.222 |
26 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.954 |
1.639 |
-1.524 |
JPB : Chemical Bonds
Total Number of Bonds: 27
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
CL1 |
C7 |
CL |
C |
sing |
1.74 |
N |
N |
2 |
C8 |
C7 |
C |
C |
doub |
1.38 |
N |
Y |
3 |
C8 |
C9 |
C |
C |
sing |
1.39 |
N |
Y |
4 |
CL2 |
C9 |
CL |
C |
sing |
1.74 |
N |
N |
5 |
C7 |
C6 |
C |
C |
sing |
1.4 |
N |
Y |
6 |
C9 |
C10 |
C |
C |
doub |
1.38 |
N |
Y |
7 |
O1 |
C1 |
O |
C |
doub |
1.21 |
N |
N |
8 |
N1 |
C1 |
N |
C |
sing |
1.34 |
N |
N |
9 |
N1 |
C2 |
N |
C |
sing |
1.34 |
N |
N |
10 |
C1 |
C4 |
C |
C |
sing |
1.51 |
N |
N |
11 |
C6 |
C5 |
C |
C |
sing |
1.48 |
N |
N |
12 |
C6 |
C11 |
C |
C |
doub |
1.4 |
N |
Y |
13 |
O2 |
C2 |
O |
C |
doub |
1.21 |
N |
N |
14 |
C2 |
C3 |
C |
C |
sing |
1.51 |
N |
N |
15 |
N2 |
C5 |
N |
C |
sing |
1.35 |
N |
N |
16 |
N2 |
C4 |
N |
C |
sing |
1.46 |
N |
N |
17 |
C10 |
C11 |
C |
C |
sing |
1.38 |
N |
Y |
18 |
C5 |
O3 |
C |
O |
doub |
1.22 |
N |
N |
19 |
C4 |
C3 |
C |
C |
sing |
1.54 |
N |
N |
20 |
C11 |
CL3 |
C |
CL |
sing |
1.74 |
N |
N |
21 |
C4 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
22 |
C8 |
H2 |
C |
H |
sing |
1.08 |
N |
N |
23 |
C10 |
H3 |
C |
H |
sing |
1.08 |
N |
N |
24 |
N1 |
H4 |
N |
H |
sing |
0.97 |
N |
N |
25 |
N2 |
H5 |
N |
H |
sing |
0.97 |
N |
N |
26 |
C3 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
27 |
C3 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
JPB : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
JPB |
6r1k ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725980186925) |
Bound ligand
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4 |
1 |
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