Chemical Components in the PDB

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ZPL : Summary

Code

ZPL

One-letter code

X

Molecule name

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

Formula

C17 H22 N4 O2 S2

Formal charge

0

Molecular weight

378.512 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cccs1)N1CCN(CC1)C(=O)NCCc1nc(C)c(C)s1
SMILES CACTVS 3.385 Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)CCNC(=O)N2CCN(CC2)C(=O)c3cccs3)C
Canonical SMILES CACTVS 3.385 Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)CCNC(=O)N2CCN(CC2)C(=O)c3cccs3)C

IUPAC InChI

InChI=1S/C17H22N4O2S2/c1-12-13(2)25-15(19-12)5-6-18-17(23)21-9-7-20(8-10-21)16(22)14-4-3-11-24-14/h3-4,11H,5-10H2,1-2H3,(H,18,23)

IUPAC InChI key

CIRZRFXLJYMKSE-UHFFFAOYSA-N
ZPL

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-17

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned



ZPL : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 5.59 0.183 1.199
2 N3 N N2 N N N 0 -0.984 -0.194 -0.689
3 C4 C C1 N N N 0 3.621 -1.007 0.267
4 C5 C C2 N N N 0 2.663 0.049 -0.285
5 C10 C C6 N N N 0 -2.105 0.625 -1.17
6 C6 C C3 N N N 0 0.274 0.291 -0.7
7 C7 C C4 N N N 0 -1.259 -1.549 -0.189
8 C8 C C5 N N N 0 -2.311 -1.457 0.923
9 C13 C C7 N Y N 0 -7.033 -0.602 -0.307
10 C15 C C8 N Y N 0 -7.448 1.635 -0.055
11 C17 C C9 N N N 0 8.737 0.566 -0.663
12 C1 C C10 N N N 0 7.607 1.354 2.046
13 C11 C C11 N N N 0 -4.691 -1.12 0.458
14 C12 C C12 N Y N 0 -5.823 -0.225 0.203
15 C14 C C13 N Y N 0 -7.915 0.444 -0.444
16 C16 C C14 N Y N 0 7.348 0.244 -0.177
17 C2 C C15 N Y N 0 6.832 0.581 1.01
18 N2 N N3 N N N 0 1.294 -0.471 -0.258
19 C3 C C16 N Y N 0 5.03 -0.472 0.238
20 C9 C C17 N N N 0 -3.158 0.717 -0.058
21 N4 N N4 N N N 0 -3.433 -0.638 0.441
22 O1 O O1 N N N 0 0.488 1.416 -1.109
23 H5 H H1 N N N 0 3.345 -1.248 1.293
24 O2 O O2 N N N 0 -4.888 -2.3 0.684
25 S1 S S1 N Y N 0 -5.841 1.508 0.504
26 S2 S S2 N Y N 0 6.115 -0.642 -1.071
27 H10 H H5 N N N 0 -1.639 -2.168 -1.002
28 H4 H H2 N N N 0 3.562 -1.907 -0.346
29 H6 H H3 N N N 0 2.721 0.949 0.327
30 H7 H H4 N N N 0 2.939 0.29 -1.312
31 H9 H H6 N N N 0 -0.343 -1.985 0.209
32 H12 H H7 N N N 0 -2.668 -2.456 1.172
33 H11 H H8 N N N 0 -1.872 -0.992 1.805
34 H16 H H9 N N N 0 -1.748 1.624 -1.419
35 H15 H H10 N N N 0 -2.543 0.162 -2.054
36 H17 H H11 N N N 0 -7.272 -1.62 -0.579
37 H19 H H12 N N N 0 -8.01 2.557 -0.095
38 H21 H H13 N N N 0 9.416 -0.238 -0.38
39 H22 H H14 N N N 0 8.728 0.669 -1.748
40 H20 H H15 N N N 0 9.073 1.5 -0.213
41 H2 H H16 N N N 0 8.138 0.658 2.696
42 H1 H H17 N N N 0 8.325 2.007 1.55
43 H3 H H18 N N N 0 6.92 1.954 2.641
44 H18 H H19 N N N 0 -8.913 0.313 -0.837
45 H13 H H20 N N N 0 -2.778 1.336 0.754
46 H14 H H21 N N N 0 -4.073 1.156 -0.456
47 H8 H H22 N N N 0 1.121 -1.365 0.078



ZPL : Chemical Bonds

Total Number of Bonds: 49
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 N1 C N sing 1.32 N Y
3 N1 C3 N C doub 1.29 N Y
4 C3 C4 C C sing 1.51 N N
5 C4 C5 C C sing 1.53 N N
6 C5 N2 C N sing 1.46 N N
7 N2 C6 N C sing 1.35 N N
8 C6 O1 C O doub 1.22 N N
9 C6 N3 C N sing 1.35 N N
10 N3 C7 N C sing 1.47 N N
11 C7 C8 C C sing 1.53 N N
12 C8 N4 C N sing 1.47 N N
13 N4 C9 N C sing 1.47 N N
14 C9 C10 C C sing 1.53 N N
15 N4 C11 N C sing 1.35 N N
16 C11 O2 C O doub 1.22 N N
17 C11 C12 C C sing 1.47 N N
18 C12 C13 C C doub 1.37 N Y
19 C13 C14 C C sing 1.38 N Y
20 C14 C15 C C doub 1.34 N Y
21 C15 S1 C S sing 1.71 N Y
22 C3 S2 C S sing 1.71 N Y
23 S2 C16 S C sing 1.76 N Y
24 C16 C17 C C sing 1.51 N N
25 C2 C16 C C doub 1.34 N Y
26 N3 C10 N C sing 1.47 N N
27 C12 S1 C S sing 1.76 N Y
28 C4 H5 C H sing 1.09 N N
29 C4 H4 C H sing 1.09 N N
30 C5 H6 C H sing 1.09 N N
31 C5 H7 C H sing 1.09 N N
32 C7 H10 C H sing 1.09 N N
33 C7 H9 C H sing 1.09 N N
34 C8 H12 C H sing 1.09 N N
35 C8 H11 C H sing 1.09 N N
36 C10 H16 C H sing 1.09 N N
37 C10 H15 C H sing 1.09 N N
38 C13 H17 C H sing 1.08 N N
39 C15 H19 C H sing 1.08 N N
40 C17 H21 C H sing 1.09 N N
41 C17 H22 C H sing 1.09 N N
42 C17 H20 C H sing 1.09 N N
43 C1 H2 C H sing 1.09 N N
44 C1 H1 C H sing 1.09 N N
45 C1 H3 C H sing 1.09 N N
46 C14 H18 C H sing 1.08 N N
47 C9 H13 C H sing 1.09 N N
48 C9 H14 C H sing 1.09 N N
49 N2 H8 N H sing 0.97 N N



ZPL : Used in PDB Entries

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