Chemical Components in the PDB

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ZMN : Summary

Code

ZMN

One-letter code

X

Molecule name

4-(5-bromofuran-2-carbonyl)-N-[3-(3-methylphenoxy)propyl]piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(5-bromofuran-2-carbonyl)-N-[3-(3-methylphenoxy)propyl]piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 4-(5-bromanylfuran-2-yl)carbonyl-~{N}-[3-(3-methylphenoxy)propyl]piperazine-1-carboxamide

Formula

C20 H24 Br N3 O4

Formal charge

0

Molecular weight

450.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CC1)C(=O)NCCCOc1cc(C)ccc1)c1ccc(Br)o1
SMILES CACTVS 3.385 Cc1cccc(OCCCNC(=O)N2CCN(CC2)C(=O)c3oc(Br)cc3)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)OCCCNC(=O)N2CCN(CC2)C(=O)c3ccc(o3)Br
Canonical SMILES CACTVS 3.385 Cc1cccc(OCCCNC(=O)N2CCN(CC2)C(=O)c3oc(Br)cc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)OCCCNC(=O)N2CCN(CC2)C(=O)c3ccc(o3)Br

IUPAC InChI

InChI=1S/C20H24BrN3O4/c1-15-4-2-5-16(14-15)27-13-3-8-22-20(26)24-11-9-23(10-12-24)19(25)17-6-7-18(21)28-17/h2,4-7,14H,3,8-13H2,1H3,(H,22,26)

IUPAC InChI key

SCRILDURHLVTAB-UHFFFAOYSA-N
ZMN

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-16

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned



ZMN : Atoms of Molecule

Total Number of Atoms: 52
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 -1.331 -1.569 0.461
2 N3 N N2 N N N 0 3.281 -2.09 -0.569
3 C4 C C1 N Y N 0 -9.036 -0.479 -0.286
4 C5 C C2 N Y N 0 -7.662 -0.49 -0.148
5 C6 C C3 N Y N 0 -6.966 0.707 -0.05
6 C7 C C4 N N N 0 -4.973 -0.577 0.119
7 C8 C C5 N N N 0 -3.463 -0.386 0.275
8 C10 C C6 N N N 0 -0.517 -2.642 0.516
9 C13 C C7 N N N 0 2.695 -3.434 -0.674
10 C15 C C8 N N N 0 4.618 -1.926 -0.533
11 C17 C C9 N Y N 0 6.511 -0.306 -0.133
12 C20 C C10 N Y N 0 -7.654 1.911 -0.089
13 C1 C C11 N N N 0 -9.776 3.224 -0.275
14 C11 C C12 N N N 0 1.401 -1.127 0.652
15 C12 C C13 N N N 0 2.383 -0.928 -0.51
16 C14 C C14 N N N 0 1.718 -3.635 0.491
17 C16 C C15 N Y N 0 5.187 -0.594 -0.306
18 C18 C C16 N Y N 0 6.602 1.082 0.051
19 C19 C C17 N Y N 0 5.344 1.576 -0.022
20 C2 C C18 N Y N 0 -9.029 1.916 -0.226
21 C3 C C19 N Y N 0 -9.719 0.723 -0.33
22 C9 C C20 N N N 0 -2.776 -1.752 0.311
23 N2 N N3 N N N 0 0.819 -2.473 0.556
24 O1 O O1 N N N 0 -5.614 0.699 0.086
25 O2 O O2 N N N 0 -0.989 -3.762 0.531
26 O3 O O3 N N N 0 5.353 -2.883 -0.689
27 O4 O O4 N Y N 0 4.495 0.562 -0.231
28 BR1 BR BR1 N N N 0 4.864 3.396 0.157
29 H13 H H1 N N N 0 -0.959 -0.675 0.524
30 H5 H H2 N N N 0 -9.578 -1.41 -0.363
31 H6 H H3 N N N 0 -7.129 -1.429 -0.117
32 H7 H H4 N N N 0 -5.177 -1.111 -0.809
33 H8 H H5 N N N 0 -5.355 -1.154 0.962
34 H10 H H6 N N N 0 -3.081 0.191 -0.567
35 H9 H H7 N N N 0 -3.259 0.148 1.204
36 H18 H H8 N N N 0 2.161 -3.527 -1.62
37 H19 H H9 N N N 0 3.485 -4.182 -0.622
38 H22 H H10 N N N 0 7.33 -1.011 -0.134
39 H24 H H11 N N N 0 -7.115 2.844 -0.012
40 H2 H H12 N N N 0 -10.066 3.515 0.735
41 H1 H H13 N N N 0 -9.134 3.993 -0.704
42 H3 H H14 N N N 0 -10.668 3.111 -0.891
43 H14 H H15 N N N 0 1.931 -1.032 1.599
44 H15 H H16 N N N 0 0.613 -0.376 0.597
45 H17 H H17 N N N 0 2.967 -0.023 -0.344
46 H16 H H18 N N N 0 1.831 -0.845 -1.446
47 H21 H H19 N N N 0 1.133 -4.54 0.326
48 H20 H H20 N N N 0 2.274 -3.723 1.424
49 H23 H H21 N N N 0 7.505 1.648 0.22
50 H4 H H23 N N N 0 -10.792 0.729 -0.445
51 H12 H H24 N N N 0 -2.981 -2.286 -0.617
52 H11 H H25 N N N 0 -3.158 -2.329 1.154



ZMN : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C2 C3 C C doub 1.38 N Y
3 C3 C4 C C sing 1.38 N Y
4 C4 C5 C C doub 1.38 N Y
5 C5 C6 C C sing 1.39 N Y
6 C6 O1 C O sing 1.36 N N
7 O1 C7 O C sing 1.43 N N
8 C7 C8 C C sing 1.53 N N
9 C8 C9 C C sing 1.53 N N
10 C9 N1 C N sing 1.46 N N
11 N1 C10 N C sing 1.35 N N
12 C10 O2 C O doub 1.22 N N
13 C10 N2 C N sing 1.35 N N
14 N2 C11 N C sing 1.47 N N
15 C11 C12 C C sing 1.53 N N
16 C12 N3 C N sing 1.47 N N
17 N3 C13 N C sing 1.47 N N
18 C13 C14 C C sing 1.53 N N
19 N3 C15 N C sing 1.35 N N
20 C15 O3 C O doub 1.22 N N
21 C15 C16 C C sing 1.47 N N
22 C16 C17 C C doub 1.37 N Y
23 C17 C18 C C sing 1.4 N Y
24 C18 C19 C C doub 1.35 N Y
25 C19 O4 C O sing 1.34 N Y
26 C6 C20 C C doub 1.39 N Y
27 C2 C20 C C sing 1.38 N Y
28 N2 C14 N C sing 1.47 N N
29 C16 O4 C O sing 1.35 N Y
30 N1 H13 N H sing 0.97 N N
31 C4 H5 C H sing 1.08 N N
32 C5 H6 C H sing 1.08 N N
33 C7 H7 C H sing 1.09 N N
34 C7 H8 C H sing 1.09 N N
35 C8 H10 C H sing 1.09 N N
36 C8 H9 C H sing 1.09 N N
37 C13 H18 C H sing 1.09 N N
38 C13 H19 C H sing 1.09 N N
39 C17 H22 C H sing 1.08 N N
40 C20 H24 C H sing 1.08 N N
41 C1 H2 C H sing 1.09 N N
42 C1 H1 C H sing 1.09 N N
43 C1 H3 C H sing 1.09 N N
44 C11 H14 C H sing 1.09 N N
45 C11 H15 C H sing 1.09 N N
46 C12 H17 C H sing 1.09 N N
47 C12 H16 C H sing 1.09 N N
48 C14 H21 C H sing 1.09 N N
49 C14 H20 C H sing 1.09 N N
50 C18 H23 C H sing 1.08 N N
51 C3 H4 C H sing 1.08 N N
52 C9 H12 C H sing 1.09 N N
53 C9 H11 C H sing 1.09 N N
54 C19 BR1 C BR sing 1.89 N N



ZMN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZMN 7fve Open in New Window Bound ligand 1 1