Chemical Components in the PDB

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ZIM : Summary

Code

ZIM

One-letter code

X

Molecule name

N-(2-chlorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-chlorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(2-chlorophenyl)-4-(furan-2-ylcarbonyl)piperazine-1-carboxamide

Formula

C16 H16 Cl N3 O3

Formal charge

0

Molecular weight

333.77 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CC1)C(=O)Nc1ccccc1Cl)c1ccco1
SMILES CACTVS 3.385 Clc1ccccc1NC(=O)N2CCN(CC2)C(=O)c3occc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)NC(=O)N2CCN(CC2)C(=O)c3ccco3)Cl
Canonical SMILES CACTVS 3.385 Clc1ccccc1NC(=O)N2CCN(CC2)C(=O)c3occc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)NC(=O)N2CCN(CC2)C(=O)c3ccco3)Cl

IUPAC InChI

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

WXIMHLJBEWNBSA-UHFFFAOYSA-N
ZIM

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-13

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C2 C3 C C sing 1.38 N Y
3 C3 C4 C C doub 1.38 N Y
4 C4 C5 C C sing 1.38 N Y
5 C5 C6 C C doub 1.39 N Y
6 C6 N1 C N sing 1.4 N N
7 N1 C7 N C sing 1.35 N N
8 C7 O1 C O doub 1.22 N N
9 C7 N2 C N sing 1.35 N N
10 N2 C8 N C sing 1.47 N N
11 C8 C9 C C sing 1.53 N N
12 C9 N3 C N sing 1.47 N N
13 N3 C10 N C sing 1.47 N N
14 C10 C11 C C sing 1.53 N N
15 N3 C12 N C sing 1.35 N N
16 C12 O2 C O doub 1.22 N N
17 C12 C13 C C sing 1.47 N N
18 C13 C14 C C doub 1.37 N Y
19 C14 C15 C C sing 1.4 N Y
20 C15 C16 C C doub 1.35 N Y
21 C16 O3 C O sing 1.34 N Y
22 C1 C6 C C sing 1.39 N Y
23 N2 C11 N C sing 1.47 N N
24 C13 O3 C O sing 1.35 N Y
25 N1 H5 N H sing 0.97 N N
26 C4 H3 C H sing 1.08 N N
27 C5 H4 C H sing 1.08 N N
28 C8 H6 C H sing 1.09 N N
29 C8 H7 C H sing 1.09 N N
30 C10 H10 C H sing 1.09 N N
31 C10 H11 C H sing 1.09 N N
32 C15 H15 C H sing 1.08 N N
33 C2 H1 C H sing 1.08 N N
34 C3 H2 C H sing 1.08 N N
35 C9 H9 C H sing 1.09 N N
36 C9 H8 C H sing 1.09 N N
37 C11 H13 C H sing 1.09 N N
38 C11 H12 C H sing 1.09 N N
39 C14 H14 C H sing 1.08 N N
40 C16 H16 C H sing 1.08 N N
41 C1 CL1 C CL sing 1.74 N N



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 Bound ligand 1 1