Chemical Components in the PDB

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MQY : Summary

Code

MQY

One-letter code

X

Molecule name

(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione
OpenEye OEToolkits 1.7.0 (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

Formula

C21 H16 F3 N3 O4 S

Formal charge

0

Molecular weight

463.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)S(=O)(=O)c4ccc(N3C(=O)N(Cc1ccnc2c1cccc2)C(C3=O)C)cc4
SMILES CACTVS 3.370 C[CH]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 CC1C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(F)(F)F
Canonical SMILES CACTVS 3.370 C[C@@H]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H]1C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C21H16F3N3O4S/c1-13-19(28)27(15-6-8-16(9-7-15)32(30,31)21(22,23)24)20(29)26(13)12-14-10-11-25-18-5-3-2-4-17(14)18/h2-11,13H,12H2,1H3/t13-/m0/s1

IUPAC InChI key

GKQIKYWYJQQLLD-ZDUSSCGKSA-N
MQY

wwPDB Information

Atom count

48 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



MQY : Atoms of Molecule

Total Number of Atoms: 48
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 0.452 -1.23 0.331
2 C2 C C2 N Y N 0 -0.925 -0.966 0.308
3 C3 C C3 N N N 0 1.316 -0.643 1.167
4 C4 C C4 N N N 0 1.067 -2.112 -0.482
5 C5 C C5 N Y N 0 -1.491 -0.142 1.27
6 C6 C C6 N Y N 0 -1.724 -1.524 -0.681
7 N7 N N7 N N N 0 2.578 -1.072 0.986
8 O8 O O8 N N N 0 0.996 0.185 1.997
9 C9 C C9 S N N 0 2.534 -2.065 -0.102
10 O10 O O10 N N N 0 0.555 -2.799 -1.339
11 C11 C C11 N Y N 0 -2.848 0.117 1.245
12 C12 C C12 N Y N 0 -3.08 -1.262 -0.701
13 C13 C C13 N N N 0 3.765 -0.638 1.727
14 C14 C C14 N N N 0 3.003 -3.431 0.401
15 C15 C C15 N Y N 0 -3.642 -0.445 0.262
16 C16 C C16 N Y N 0 4.307 0.626 1.11
17 S17 S S17 N N N 0 -5.372 -0.114 0.234
18 C18 C C18 N Y N 0 5.108 0.58 -0.046
19 C19 C C19 N Y N 0 4.031 1.848 1.655
20 C20 C C20 N N N 0 -5.532 1.367 -0.802
21 C24 C C24 N Y N 0 5.431 -0.638 -0.665
22 O21 O O21 N N N 0 -5.935 -1.243 -0.42
23 O22 O O22 N N N 0 -5.694 0.185 1.585
24 C23 C C23 N Y N 0 5.597 1.794 -0.592
25 C25 C C25 N Y N 0 4.543 3.003 1.068
26 F26 F F26 N N N 0 -5.031 1.098 -2.08
27 F27 F F27 N N N 0 -6.881 1.726 -0.896
28 F28 F F28 N N N 0 -4.809 2.418 -0.228
29 N29 N N29 N Y N 0 5.293 2.956 -0.006
30 C30 C C30 N Y N 0 6.397 1.75 -1.747
31 C31 C C31 N Y N 0 6.209 -0.64 -1.782
32 C32 C C32 N Y N 0 6.69 0.552 -2.321
33 H5 H H5 N N N 0 -0.872 0.297 2.038
34 H6 H H6 N N N 0 -1.285 -2.162 -1.434
35 H9 H H9 N N N 0 3.139 -1.738 -0.947
36 H11 H H11 N N N 0 -3.289 0.758 1.993
37 H12 H H12 N N N 0 -3.702 -1.696 -1.47
38 H13 H H13 N N N 0 3.495 -0.448 2.766
39 H13A H H13A N N N 0 4.525 -1.418 1.685
40 H14 H H14 N N N 0 2.963 -4.152 -0.415
41 H14A H H14A N N N 0 4.028 -3.352 0.766
42 H14B H H14B N N N 0 2.354 -3.763 1.212
43 H19 H H19 N N N 0 3.416 1.918 2.54
44 H24 H H24 N N N 0 5.064 -1.569 -0.257
45 H32 H H32 N N N 0 7.305 0.524 -3.208
46 H25 H H25 N N N 0 4.316 3.962 1.51
47 H30 H H30 N N N 0 6.778 2.664 -2.177
48 H31 H H31 N N N 0 6.456 -1.578 -2.257



MQY : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C sing 1.4 N N
2 N1 C3 N C sing 1.34 N N
3 N1 C4 N C sing 1.35 N N
4 C2 C5 C C doub 1.39 N Y
5 C2 C6 C C sing 1.39 N Y
6 C3 N7 C N sing 1.35 N N
7 C3 O8 C O doub 1.22 N N
8 C4 C9 C C sing 1.52 N N
9 C4 O10 C O doub 1.21 N N
10 C5 C11 C C sing 1.38 N Y
11 C6 C12 C C doub 1.38 N Y
12 N7 C9 N C sing 1.47 N N
13 N7 C13 N C sing 1.47 N N
14 C9 C14 C C sing 1.53 N N
15 C11 C15 C C doub 1.38 N Y
16 C12 C15 C C sing 1.38 N Y
17 C13 C16 C C sing 1.51 N N
18 C15 S17 C S sing 1.76 N N
19 C16 C18 C C doub 1.41 N Y
20 C16 C19 C C sing 1.37 N Y
21 S17 C20 S C sing 1.81 N N
22 S17 O21 S O doub 1.42 N N
23 S17 O22 S O doub 1.42 N N
24 C18 C23 C C sing 1.42 N Y
25 C18 C24 C C sing 1.4 N Y
26 C19 C25 C C doub 1.39 N Y
27 C20 F26 C F sing 1.4 N N
28 C20 F27 C F sing 1.4 N N
29 C20 F28 C F sing 1.4 N N
30 C23 N29 C N doub 1.34 N Y
31 C23 C30 C C sing 1.41 N Y
32 C24 C31 C C doub 1.36 N Y
33 C25 N29 C N sing 1.31 N Y
34 C30 C32 C C doub 1.36 N Y
35 C31 C32 C C sing 1.39 N Y
36 C5 H5 C H sing 1.08 N N
37 C6 H6 C H sing 1.08 N N
38 C9 H9 C H sing 1.09 N N
39 C11 H11 C H sing 1.08 N N
40 C12 H12 C H sing 1.08 N N
41 C13 H13 C H sing 1.09 N N
42 C13 H13A C H sing 1.09 N N
43 C14 H14 C H sing 1.09 N N
44 C14 H14A C H sing 1.09 N N
45 C14 H14B C H sing 1.09 N N
46 C19 H19 C H sing 1.08 N N
47 C24 H24 C H sing 1.08 N N
48 C25 H25 C H sing 1.08 N N
49 C30 H30 C H sing 1.08 N N
50 C31 H31 C H sing 1.08 N N
51 C32 H32 C H sing 1.08 N N



MQY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
MQY 3o23 Open in New Window Bound ligand 1 1