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ZIM : Summary
Code ![](/pdbe/static/images/help.png)
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ZIM
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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-(2-chlorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
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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 H16 Cl N3 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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333.77 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 |
O=C(N1CCN(CC1)C(=O)Nc1ccccc1Cl)c1ccco1 |
SMILES
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CACTVS |
3.385 |
Clc1ccccc1NC(=O)N2CCN(CC2)C(=O)c3occc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)NC(=O)N2CCN(CC2)C(=O)c3ccco3)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1ccccc1NC(=O)N2CCN(CC2)C(=O)c3occc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)NC(=O)N2CCN(CC2)C(=O)c3ccco3)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H16ClN3O3/c17-12-4-1-2-5-13(12)18-16(22)20-9-7-19(8-10-20)15(21)14-6-3-11-23-14/h1-6,11H,7-10H2,(H,18,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WXIMHLJBEWNBSA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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39 (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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2023-03-13
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Last modified at ![](/pdbe/static/images/help.png)
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2023-03-24
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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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ZIM : Atoms of Molecule
Total Number of Atoms: 39
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-2.06 |
0.009 |
0.015 |
2 |
N3 |
N |
N2 |
N |
N |
N |
0 |
2.585 |
-0.993 |
0.25 |
3 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-5.429 |
-1.285 |
0.723 |
4 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-4.057 |
-1.233 |
0.563 |
5 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-3.449 |
-0.046 |
0.178 |
6 |
C7 |
C |
C4 |
N |
N |
N |
0 |
-1.37 |
-1.113 |
-0.271 |
7 |
C8 |
C |
C5 |
N |
N |
N |
0 |
0.741 |
-2.274 |
-0.706 |
8 |
C10 |
C |
C6 |
N |
N |
N |
0 |
1.804 |
0.236 |
0.446 |
9 |
C13 |
C |
C7 |
N |
Y |
N |
0 |
4.617 |
0.348 |
0.123 |
10 |
C15 |
C |
C8 |
N |
Y |
N |
0 |
6.176 |
1.93 |
0.057 |
11 |
CL1 |
CL |
CL1 |
N |
N |
N |
0 |
-3.466 |
2.576 |
-0.52 |
12 |
C1 |
C |
C9 |
N |
Y |
N |
0 |
-4.222 |
1.087 |
-0.044 |
13 |
C2 |
C |
C10 |
N |
Y |
N |
0 |
-5.593 |
1.029 |
0.118 |
14 |
C3 |
C |
C11 |
N |
Y |
N |
0 |
-6.196 |
-0.157 |
0.496 |
15 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-1.944 |
-2.183 |
-0.322 |
16 |
N2 |
N |
N3 |
N |
N |
N |
0 |
-0.043 |
-1.048 |
-0.5 |
17 |
C9 |
C |
C12 |
N |
N |
N |
0 |
1.894 |
-2.289 |
0.306 |
18 |
C11 |
C |
C13 |
N |
N |
N |
0 |
0.648 |
0.248 |
-0.562 |
19 |
C12 |
C |
C14 |
N |
N |
N |
0 |
3.911 |
-0.933 |
0.017 |
20 |
O2 |
O |
O2 |
N |
N |
N |
0 |
4.523 |
-1.941 |
-0.282 |
21 |
C14 |
C |
C15 |
N |
Y |
N |
0 |
5.927 |
0.571 |
-0.19 |
22 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
5.021 |
2.471 |
0.504 |
23 |
O3 |
O |
O3 |
N |
Y |
N |
0 |
4.084 |
1.515 |
0.543 |
24 |
H5 |
H |
H1 |
N |
N |
N |
0 |
-1.594 |
0.855 |
0.104 |
25 |
H3 |
H |
H2 |
N |
N |
N |
0 |
-5.903 |
-2.208 |
1.022 |
26 |
H4 |
H |
H3 |
N |
N |
N |
0 |
-3.46 |
-2.115 |
0.737 |
27 |
H6 |
H |
H4 |
N |
N |
N |
0 |
0.103 |
-3.143 |
-0.546 |
28 |
H7 |
H |
H5 |
N |
N |
N |
0 |
1.144 |
-2.297 |
-1.718 |
29 |
H10 |
H |
H6 |
N |
N |
N |
0 |
1.405 |
0.258 |
1.461 |
30 |
H11 |
H |
H7 |
N |
N |
N |
0 |
2.441 |
1.105 |
0.282 |
31 |
H15 |
H |
H8 |
N |
N |
N |
0 |
7.113 |
2.447 |
-0.085 |
32 |
H1 |
H |
H11 |
N |
N |
N |
0 |
-6.195 |
1.909 |
-0.054 |
33 |
H2 |
H |
H12 |
N |
N |
N |
0 |
-7.268 |
-0.2 |
0.622 |
34 |
H9 |
H |
H13 |
N |
N |
N |
0 |
2.592 |
-3.087 |
0.054 |
35 |
H8 |
H |
H14 |
N |
N |
N |
0 |
1.498 |
-2.449 |
1.309 |
36 |
H13 |
H |
H15 |
N |
N |
N |
0 |
-0.05 |
1.046 |
-0.309 |
37 |
H12 |
H |
H16 |
N |
N |
N |
0 |
1.04 |
0.406 |
-1.566 |
38 |
H14 |
H |
H17 |
N |
N |
N |
0 |
6.635 |
-0.158 |
-0.556 |
39 |
H16 |
H |
H18 |
N |
N |
N |
0 |
4.877 |
3.504 |
0.784 |
ZIM : Chemical Bonds
Total Number of Bonds: 41
ZIM : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
ZIM |
7fus ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723863006476) |
Bound ligand
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1 |
1 |
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