Chemical Components in the PDB

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S9Z : Summary

Code

S9Z

One-letter code

X

Molecule name

~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-2-ethyl-2-methanoyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-2-ethyl-2-methanoyl-butanamide

Formula

C25 H30 Br N3 O3

Formal charge

0

Molecular weight

500.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3
SMILES OpenEye OEToolkits 2.0.7 CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br
Canonical SMILES CACTVS 3.385 CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br

IUPAC InChI

InChI=1S/C25H30BrN3O3/c1-3-25(4-2,18-30)24(32)27-22-7-5-6-20(16-22)23(31)29-14-12-28(13-15-29)17-19-8-10-21(26)11-9-19/h5-11,16,18H,3-4,12-15,17H2,1-2H3,(H,27,32)

IUPAC InChI key

OHVWTLFLVCPRSC-UHFFFAOYSA-N
S9Z

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-13

Last modified at

2021-06-25

Status

Released

Obsoleted

Not Assigned



S9Z : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O1 N N N 0 -1.265 -0.339 2.059
2 C1 C C1 N N N 0 3.351 0.708 -1.81
3 C2 C C2 N Y N 0 4.684 0.288 -1.248
4 C3 C C3 N Y N 0 5.651 1.239 -0.98
5 C4 C C4 N Y N 0 6.875 0.855 -0.464
6 C5 C C5 N Y N 0 7.131 -0.481 -0.215
7 C6 C C6 N Y N 0 6.163 -1.432 -0.483
8 C7 C C7 N Y N 0 4.938 -1.047 -0.994
9 C9 C C8 N N N 0 1.195 1.629 -1.205
10 C10 C C9 N N N 0 0.337 2.074 -0.016
11 C12 C C10 N N N 0 1.3 0.145 1.296
12 C17 C C11 N Y N 0 -3.374 3.38 0.204
13 C16 C C12 N Y N 0 -2.274 2.699 0.687
14 C15 C C13 N Y N 0 -2.291 1.305 0.753
15 C14 C C14 N N N 0 -1.115 0.573 1.27
16 C13 C C15 N N N 0 2.12 -0.224 0.055
17 C18 C C16 N Y N 0 -4.495 2.686 -0.211
18 C19 C C17 N Y N 0 -4.521 1.298 -0.149
19 C20 C C18 N Y N 0 -3.42 0.604 0.329
20 C22 C C19 N N N 0 -6.031 -0.528 0.066
21 N8 N N1 N N N 0 2.422 0.994 -0.708
22 N11 N N2 N N N 0 0.124 0.917 0.866
23 N21 N N3 N N N 0 -5.659 0.6 -0.57
24 C23 C C20 N N N 0 -7.312 -1.222 -0.318
25 C24 C C21 N N N 0 -7.25 -1.626 -1.768
26 O25 O O2 N N N 0 -6.266 -1.377 -2.423
27 O26 O O3 N N N 0 -5.335 -0.985 0.948
28 C27 C C22 N N N 0 -7.498 -2.468 0.551
29 C28 C C23 N N N 0 -8.799 -3.172 0.161
30 C29 C C24 N N N 0 -8.492 -0.271 -0.104
31 C30 C C25 N N N 0 -8.555 0.139 1.368
32 BR1 BR BR1 N N N 0 8.805 -1.008 0.49
33 H1 H H1 N N N 0 3.478 1.603 -2.419
34 H2 H H2 N N N 0 2.947 -0.096 -2.426
35 H3 H H3 N N N 0 5.451 2.283 -1.174
36 H4 H H4 N N N 0 7.63 1.598 -0.255
37 H5 H H5 N N N 0 6.363 -2.476 -0.289
38 H6 H H6 N N N 0 4.181 -1.789 -1.199
39 H7 H H7 N N N 0 0.636 0.916 -1.811
40 H8 H H8 N N N 0 1.454 2.497 -1.811
41 H9 H H9 N N N 0 0.851 2.863 0.532
42 H10 H H10 N N N 0 -0.624 2.442 -0.376
43 H11 H H11 N N N 0 0.976 -0.764 1.804
44 H12 H H12 N N N 0 1.908 0.745 1.972
45 H13 H H13 N N N 0 -3.359 4.458 0.155
46 H14 H H14 N N N 0 -1.402 3.245 1.014
47 H15 H H15 N N N 0 3.051 -0.701 0.363
48 H16 H H16 N N N 0 1.548 -0.912 -0.568
49 H17 H H17 N N N 0 -5.354 3.224 -0.583
50 H18 H H18 N N N 0 -3.438 -0.475 0.377
51 H20 H H20 N N N 0 -6.179 0.928 -1.32
52 H21 H H21 N N N 0 -8.085 -2.139 -2.223
53 H22 H H22 N N N 0 -6.658 -3.146 0.399
54 H23 H H23 N N N 0 -7.544 -2.176 1.6
55 H24 H H24 N N N 0 -8.932 -4.06 0.78
56 H25 H H25 N N N 0 -9.639 -2.495 0.313
57 H26 H H26 N N N 0 -8.754 -3.464 -0.888
58 H27 H H27 N N N 0 -8.359 0.617 -0.723
59 H28 H H28 N N N 0 -9.418 -0.773 -0.382
60 H29 H H29 N N N 0 -8.688 -0.748 1.987
61 H30 H H30 N N N 0 -7.628 0.641 1.646
62 H31 H H31 N N N 0 -9.395 0.817 1.521



S9Z : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O25 C24 O C doub 1.21 N N
2 C24 C23 C C sing 1.51 N N
3 C29 C23 C C sing 1.53 N N
4 C29 C30 C C sing 1.53 N N
5 O26 C22 O C doub 1.21 N N
6 C23 C22 C C sing 1.51 N N
7 C23 C27 C C sing 1.53 N N
8 C28 C27 C C sing 1.53 N N
9 C22 N21 C N sing 1.35 N N
10 N21 C19 N C sing 1.4 N N
11 O3 C14 O C doub 1.22 N N
12 C20 C19 C C doub 1.39 N Y
13 C20 C15 C C sing 1.39 N Y
14 C9 C10 C C sing 1.53 N N
15 C9 N8 C N sing 1.47 N N
16 C19 C18 C C sing 1.39 N Y
17 C10 N11 C N sing 1.47 N N
18 C1 N8 C N sing 1.47 N N
19 C1 C2 C C sing 1.51 N N
20 C14 N11 C N sing 1.35 N N
21 C14 C15 C C sing 1.48 N N
22 N11 C12 N C sing 1.47 N N
23 C13 N8 C N sing 1.47 N N
24 C13 C12 C C sing 1.53 N N
25 C15 C16 C C doub 1.4 N Y
26 C3 C2 C C doub 1.38 N Y
27 C3 C4 C C sing 1.38 N Y
28 C2 C7 C C sing 1.38 N Y
29 C18 C17 C C doub 1.38 N Y
30 C4 C5 C C doub 1.38 N Y
31 C16 C17 C C sing 1.38 N Y
32 C7 C6 C C doub 1.38 N Y
33 C5 C6 C C sing 1.38 N Y
34 C5 BR1 C BR sing 1.89 N N
35 C1 H1 C H sing 1.09 N N
36 C1 H2 C H sing 1.09 N N
37 C3 H3 C H sing 1.08 N N
38 C4 H4 C H sing 1.08 N N
39 C6 H5 C H sing 1.08 N N
40 C7 H6 C H sing 1.08 N N
41 C9 H7 C H sing 1.09 N N
42 C9 H8 C H sing 1.09 N N
43 C10 H9 C H sing 1.09 N N
44 C10 H10 C H sing 1.09 N N
45 C12 H11 C H sing 1.09 N N
46 C12 H12 C H sing 1.09 N N
47 C17 H13 C H sing 1.08 N N
48 C16 H14 C H sing 1.08 N N
49 C13 H15 C H sing 1.09 N N
50 C13 H16 C H sing 1.09 N N
51 C18 H17 C H sing 1.08 N N
52 C20 H18 C H sing 1.08 N N
53 N21 H20 N H sing 0.97 N N
54 C24 H21 C H sing 1.08 N N
55 C27 H22 C H sing 1.09 N N
56 C27 H23 C H sing 1.09 N N
57 C28 H24 C H sing 1.09 N N
58 C28 H25 C H sing 1.09 N N
59 C28 H26 C H sing 1.09 N N
60 C29 H27 C H sing 1.09 N N
61 C29 H28 C H sing 1.09 N N
62 C30 H29 C H sing 1.09 N N
63 C30 H30 C H sing 1.09 N N
64 C30 H31 C H sing 1.09 N N



S9Z : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
S9Z 7ayq Open in New Window Bound ligand 2 1