Chemical Components in the PDB

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MJY : Summary

Code

MJY

One-letter code

X

Molecule name

4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
OpenEye OEToolkits 2.0.7 4-bromanyl-~{N}-[(2~{S})-1-[1-(3-fluorophenyl)-4-oxidanylidene-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide

Formula

C23 H26 Br F N4 O2

Formal charge

0

Molecular weight

489.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4N(CC(C)NC(c1ccc(cc1)Br)=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4
SMILES CACTVS 3.385 C[CH](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4
SMILES OpenEye OEToolkits 2.0.7 CC(CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br
Canonical SMILES CACTVS 3.385 C[C@@H](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br

IUPAC InChI

InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1

IUPAC InChI key

RFKXAYJUFUZBMA-INIZCTEOSA-N
MJY

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-08

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned



MJY : Atoms of Molecule

Total Number of Atoms: 57
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C1 N N N 0 -2.385 0.442 2.238
2 C8 C C2 N Y N 0 2.907 -1.25 -0.16
3 C9 C C3 N Y N 0 3.787 -1.413 -1.231
4 C10 C C4 N Y N 0 4.988 -0.735 -1.242
5 C11 C C5 N Y N 0 5.322 0.106 -0.193
6 C12 C C6 N Y N 0 4.453 0.271 0.872
7 C13 C C7 N Y N 0 3.246 -0.397 0.892
8 C14 C C8 N N N 0 -0.298 -3.933 1.487
9 C5 C C9 N N N 0 -1.509 -1.767 1.778
10 C3 C C10 N N N 0 -2.162 1.094 -0.581
11 C4 C C11 N N N 0 -2.207 -0.342 -0.05
12 N2 N N1 N N N 0 -1.62 -0.384 1.296
13 C1 C C12 N N N 0 -2.874 3.437 -0.112
14 C18 C C13 N Y N 0 -4.845 -0.629 1.008
15 C19 C C14 N Y N 0 -5.033 -1.952 0.656
16 C20 C C15 N Y N 0 -4.919 -2.34 -0.665
17 C21 C C16 N Y N 0 -4.616 -1.405 -1.641
18 C22 C C17 N Y N 0 -4.428 -0.079 -1.295
19 C16 C C18 N N N 0 -2.346 1.904 1.783
20 C17 C C19 N Y N 0 -4.542 0.312 0.032
21 C7 C C23 N N N 0 1.618 -1.974 -0.142
22 C2 C C20 N N N 0 -2.924 2.009 0.374
23 C23 C C21 N N N 0 -4.936 2.554 -0.637
24 C6 C C22 S N N 0 -0.507 -2.532 0.91
25 F1 F F1 N N N 0 -4.505 -1.788 -2.932
26 N1 N N2 N N N 0 -4.06 3.731 -0.687
27 N3 N N3 N N N 0 0.77 -1.815 0.893
28 N4 N N4 N N N 0 -4.358 1.651 0.385
29 O1 O O1 N N N 0 -1.931 4.191 -0.004
30 O2 O O2 N N N 0 1.323 -2.712 -1.062
31 BR1 BR BR1 N N N 0 6.971 1.031 -0.216
32 H1 H H1 N N N 0 -3.419 0.098 2.266
33 H2 H H2 N N N 0 -1.947 0.359 3.233
34 H3 H H3 N N N 0 3.529 -2.068 -2.05
35 H4 H H4 N N N 0 5.67 -0.86 -2.07
36 H5 H H5 N N N 0 4.718 0.928 1.687
37 H6 H H6 N N N 0 2.569 -0.268 1.723
38 H7 H H7 N N N 0 -1.248 -4.466 1.5
39 H8 H H8 N N N 0 0.416 -4.477 0.869
40 H9 H H9 N N N 0 0.088 -3.854 2.503
41 H10 H H10 N N N 0 -1.166 -1.765 2.813
42 H11 H H11 N N N 0 -2.484 -2.252 1.72
43 H12 H H12 N N N 0 -1.126 1.423 -0.652
44 H17 H H17 N N N 0 -4.939 -0.326 2.04
45 H13 H H13 N N N 0 -2.625 1.131 -1.568
46 H14 H H14 N N N 0 -3.243 -0.681 -0.005
47 H15 H H15 N N N 0 -1.64 -0.993 -0.715
48 H18 H H18 N N N 0 -5.269 -2.683 1.415
49 H19 H H19 N N N 0 -5.065 -3.375 -0.937
50 H20 H H20 N N N 0 -4.192 0.65 -2.056
51 H21 H H21 N N N 0 -2.938 2.513 2.465
52 H22 H H22 N N N 0 -1.315 2.257 1.781
53 H23 H H23 N N N 0 -5.945 2.85 -0.348
54 H24 H H24 N N N 0 -0.893 -2.611 -0.106
55 H25 H H25 N N N 0 1.006 -1.225 1.627
56 H16 H H16 N N N 0 -4.955 2.059 -1.608
57 H26 H H26 N N N 0 -4.296 4.589 -1.073



MJY : Chemical Bonds

Total Number of Bonds: 60
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 BR1 C11 BR C sing 1.89 N N
2 C12 C11 C C doub 1.38 N Y
3 C12 C13 C C sing 1.38 N Y
4 C11 C10 C C sing 1.39 N Y
5 C13 C8 C C doub 1.4 N Y
6 C10 C9 C C doub 1.38 N Y
7 C8 C9 C C sing 1.4 N Y
8 C8 C7 C C sing 1.48 N N
9 C7 O2 C O doub 1.22 N N
10 C7 N3 C N sing 1.35 N N
11 N3 C6 N C sing 1.46 N N
12 C20 C19 C C doub 1.38 N Y
13 C20 C21 C C sing 1.39 N Y
14 C19 C18 C C sing 1.38 N Y
15 F1 C21 F C sing 1.35 N N
16 C21 C22 C C doub 1.38 N Y
17 C6 C5 C C sing 1.53 N N
18 C6 C14 C C sing 1.53 N N
19 C18 C17 C C doub 1.39 N Y
20 C5 N2 C N sing 1.47 N N
21 C15 N2 C N sing 1.47 N N
22 C15 C16 C C sing 1.53 N N
23 C22 C17 C C sing 1.39 N Y
24 C17 N4 C N sing 1.4 N N
25 N2 C4 N C sing 1.47 N N
26 C16 C2 C C sing 1.53 N N
27 C4 C3 C C sing 1.53 N N
28 N4 C2 N C sing 1.48 N N
29 N4 C23 N C sing 1.48 N N
30 C2 C3 C C sing 1.53 N N
31 C2 C1 C C sing 1.51 N N
32 C23 N1 C N sing 1.47 N N
33 C1 N1 C N sing 1.35 N N
34 C1 O1 C O doub 1.21 N N
35 C15 H1 C H sing 1.09 N N
36 C15 H2 C H sing 1.09 N N
37 C9 H3 C H sing 1.08 N N
38 C10 H4 C H sing 1.08 N N
39 C12 H5 C H sing 1.08 N N
40 C13 H6 C H sing 1.08 N N
41 C14 H7 C H sing 1.09 N N
42 C14 H8 C H sing 1.09 N N
43 C14 H9 C H sing 1.09 N N
44 C5 H10 C H sing 1.09 N N
45 C5 H11 C H sing 1.09 N N
46 C3 H12 C H sing 1.09 N N
47 C3 H13 C H sing 1.09 N N
48 C4 H14 C H sing 1.09 N N
49 C4 H15 C H sing 1.09 N N
50 C18 H17 C H sing 1.08 N N
51 C19 H18 C H sing 1.08 N N
52 C20 H19 C H sing 1.08 N N
53 C22 H20 C H sing 1.08 N N
54 C16 H21 C H sing 1.09 N N
55 C16 H22 C H sing 1.09 N N
56 C23 H23 C H sing 1.09 N N
57 C6 H24 C H sing 1.09 N N
58 N3 H25 N H sing 0.97 N N
59 C23 H16 C H sing 1.09 N N
60 N1 H26 N H sing 0.97 N N



MJY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
MJY 6ohs Open in New Window Bound ligand 4 1