Chemical Components in the PDB

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4ID : Summary

Code

4ID

One-letter code

X

Molecule name

2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits 1.7.6 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide

Formula

C21 H18 F3 N3 O4 S2

Formal charge

0

Molecular weight

497.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(C2=CN=C(SCC(=O)Nc1ccccc1C(F)(F)F)NC2=O)c3ccc(cc3C)C
SMILES CACTVS 3.370 Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
Canonical SMILES CACTVS 3.370 Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F

IUPAC InChI

InChI=1S/C21H18F3N3O4S2/c1-12-7-8-16(13(2)9-12)33(30,31)17-10-25-20(27-19(17)29)32-11-18(28)26-15-6-4-3-5-14(15)21(22,23)24/h3-10H,11H2,1-2H3,(H,26,28)(H,25,27,29)

IUPAC InChI key

XHKKCXMZBGDTIT-UHFFFAOYSA-N
4ID

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-09

Last modified at

2013-05-10

Status

Released

Obsoleted

Not Assigned



4ID : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 2.962 0.685 1.52
2 C10 C C10 N Y N 0 -7.199 2.477 -0.514
3 C11 C C11 N Y N 0 -5.888 2.042 -0.526
4 C12 C C12 N N N 0 1.894 -1.081 0.322
5 C13 C C13 N N N 0 3.027 -0.565 0.882
6 C14 C C14 N Y N 0 5.648 -0.491 -0.202
7 C15 C C15 N Y N 0 6.79 0.052 0.356
8 C16 C C16 N Y N 0 7.651 0.802 -0.424
9 C17 C C17 N Y N 0 7.369 1.008 -1.762
10 C18 C C18 N N N 0 8.308 1.826 -2.612
11 C19 C C19 N Y N 0 6.227 0.464 -2.32
12 C2 C C2 N N N 0 0.676 0.763 0.997
13 C20 C C20 N Y N 0 5.369 -0.289 -1.541
14 C21 C C21 N N N 0 4.127 -0.886 -2.151
15 C3 C C3 N N N 0 -1.914 0.426 0.18
16 C4 C C4 N N N 0 -3.323 0.955 0.112
17 C5 C C5 N Y N 0 -5.61 0.682 -0.486
18 C6 C C6 N Y N 0 -6.65 -0.235 -0.423
19 C7 C C7 N N N 0 -6.352 -1.712 -0.372
20 C8 C C8 N Y N 0 -7.959 0.207 -0.405
21 C9 C C9 N Y N 0 -8.233 1.561 -0.45
22 F1 F F1 N N N 0 -7.552 -2.428 -0.312
23 F2 F F2 N N N 0 -5.583 -1.994 0.762
24 F3 F F3 N N N 0 -5.644 -2.084 -1.52
25 H10 H H10 N N N 0 -7.416 3.535 -0.55
26 H11 H H11 N N N 0 -5.081 2.758 -0.571
27 H12 H H12 N N N 0 1.926 -2.038 -0.176
28 H15 H H15 N N N 0 7.01 -0.109 1.401
29 H16 H H16 N N N 0 8.543 1.226 0.012
30 H18 H H18 N N N 0 9.057 1.172 -3.058
31 H18A H H18A N N N 0 7.743 2.323 -3.4
32 H18B H H18B N N N 0 8.801 2.574 -1.991
33 H19 H H19 N N N 0 6.008 0.625 -3.365
34 H21 H H21 N N N 0 3.302 -0.179 -2.06
35 H21A H H21A N N N 0 4.306 -1.101 -3.204
36 H21B H H21B N N N 0 3.874 -1.809 -1.629
37 H3 H H3 N N N 0 -1.529 0.285 -0.83
38 H3A H H3A N N N 0 -1.908 -0.528 0.707
39 H8 H H8 N N N 0 -8.768 -0.506 -0.356
40 H9 H H9 N N N 0 -9.257 1.905 -0.437
41 HN1 H HN1 N N N 0 1.707 2.191 2.007
42 HN2 H HN2 N N N 0 -4.054 -0.588 -0.961
43 N1 N N1 N N N 0 1.776 1.329 1.568
44 N2 N N2 N N N 0 -4.283 0.237 -0.504
45 N3 N N3 N N N 0 0.748 -0.409 0.395
46 O1 O O1 N N N 0 3.957 1.178 2.026
47 O2 O O2 N N N 0 -3.594 2.026 0.612
48 O3 O O3 N N N 0 5.093 -1.444 2.105
49 O4 O O4 N N N 0 4.283 -2.637 0.064
50 S1 S S1 N N N 0 -0.868 1.609 1.064
51 S2 S S2 N N N 0 4.55 -1.446 0.792



4ID : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N1 C N sing 1.35 N N
2 C1 O1 C O doub 1.22 N N
3 C1 C13 C C sing 1.4 N N
4 F1 C7 F C sing 1.4 N N
5 N1 C2 N C sing 1.36 N N
6 S1 C2 S C sing 1.76 N N
7 S1 C3 S C sing 1.81 N N
8 C2 N3 C N doub 1.32 N N
9 F2 C7 F C sing 1.4 N N
10 N2 C4 N C sing 1.35 N N
11 N2 C5 N C sing 1.4 N N
12 O2 C4 O C doub 1.21 N N
13 S2 O3 S O doub 1.42 N N
14 S2 O4 S O doub 1.42 N N
15 S2 C13 S C sing 1.76 N N
16 S2 C14 S C sing 1.76 N N
17 C3 C4 C C sing 1.51 N N
18 F3 C7 F C sing 1.4 N N
19 N3 C12 N C sing 1.33 N N
20 C5 C6 C C doub 1.39 N Y
21 C5 C11 C C sing 1.39 N Y
22 C6 C7 C C sing 1.51 N N
23 C6 C8 C C sing 1.38 N Y
24 C8 C9 C C doub 1.38 N Y
25 C9 C10 C C sing 1.38 N Y
26 C10 C11 C C doub 1.38 N Y
27 C12 C13 C C doub 1.37 N N
28 C14 C15 C C doub 1.38 N Y
29 C14 C20 C C sing 1.38 N Y
30 C15 C16 C C sing 1.38 N Y
31 C16 C17 C C doub 1.38 N Y
32 C17 C18 C C sing 1.51 N N
33 C17 C19 C C sing 1.38 N Y
34 C19 C20 C C doub 1.38 N Y
35 C20 C21 C C sing 1.51 N N
36 N1 HN1 N H sing 0.97 N N
37 N2 HN2 N H sing 0.97 N N
38 C3 H3 C H sing 1.09 N N
39 C3 H3A C H sing 1.09 N N
40 C8 H8 C H sing 1.08 N N
41 C9 H9 C H sing 1.08 N N
42 C10 H10 C H sing 1.08 N N
43 C11 H11 C H sing 1.08 N N
44 C12 H12 C H sing 1.08 N N
45 C15 H15 C H sing 1.08 N N
46 C16 H16 C H sing 1.08 N N
47 C18 H18 C H sing 1.09 N N
48 C18 H18A C H sing 1.09 N N
49 C18 H18B C H sing 1.09 N N
50 C19 H19 C H sing 1.08 N N
51 C21 H21 C H sing 1.09 N N
52 C21 H21A C H sing 1.09 N N
53 C21 H21B C H sing 1.09 N N



4ID : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4ID 4in4 Open in New Window Bound ligand 6 1