Chemical Components in the PDB

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1EP : Summary

Code

1EP

One-letter code

X

Molecule name

(5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione
OpenEye OEToolkits 1.7.6 (5S)-3-[(4-tert-butylphenyl)methyl]-5-propan-2-yl-imidazolidine-2,4-dione

Formula

C17 H24 N2 O2

Formal charge

0

Molecular weight

288.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(C(=O)NC1C(C)C)Cc2ccc(cc2)C(C)(C)C
SMILES CACTVS 3.370 CC(C)[CH]1NC(=O)N(Cc2ccc(cc2)C(C)(C)C)C1=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)C1C(=O)N(C(=O)N1)Cc2ccc(cc2)C(C)(C)C
Canonical SMILES CACTVS 3.370 CC(C)[C@@H]1NC(=O)N(Cc2ccc(cc2)C(C)(C)C)C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@H]1C(=O)N(C(=O)N1)Cc2ccc(cc2)C(C)(C)C

IUPAC InChI

InChI=1S/C17H24N2O2/c1-11(2)14-15(20)19(16(21)18-14)10-12-6-8-13(9-7-12)17(3,4)5/h6-9,11,14H,10H2,1-5H3,(H,18,21)/t14-/m0/s1

IUPAC InChI key

CTDZHQXPMZUNNH-AWEZNQCLSA-N
1EP

wwPDB Information

Atom count

45 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-07

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned



1EP : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N N N 0 5.584 -0.036 -1.401
2 C11 C C11 N N N 0 0.55 0.565 1.739
3 C12 C C12 N Y N 0 -0.805 0.326 1.123
4 C13 C C13 N Y N 0 -1.537 1.39 0.629
5 C14 C C14 N Y N 0 -2.779 1.171 0.065
6 C15 C C15 N Y N 0 -3.29 -0.111 -0.0060
7 C16 C C16 N Y N 0 -2.558 -1.175 0.486
8 C17 C C17 N Y N 0 -1.313 -0.957 1.047
9 C18 C C18 N N N 0 -4.645 -0.35 -0.621
10 C19 C C19 N N N 0 -5.705 0.427 0.164
11 C2 C C2 N N N 0 2.004 1.524 -0.023
12 C20 C C20 N N N 0 -4.637 0.126 -2.075
13 C21 C C21 N N N 0 -4.971 -1.844 -0.575
14 C5 C C5 S N N 0 3.183 -0.265 -0.746
15 C6 C C6 N N N 0 2.221 -0.654 0.359
16 C8 C C8 N N N 0 4.627 -0.538 -0.318
17 C9 C C9 N N N 0 4.824 -2.043 -0.12
18 H1 H H1 N N N 0 3.404 1.771 -1.536
19 H10 H H10 N N N 0 0.741 -0.191 2.501
20 H11 H H11 N N N 0 0.573 1.554 2.194
21 H12 H H12 N N N 0 -1.138 2.392 0.685
22 H13 H H13 N N N 0 -3.352 2.003 -0.32
23 H14 H H14 N N N 0 -2.957 -2.177 0.431
24 H15 H H15 N N N 0 -0.739 -1.789 1.428
25 H16 H H16 N N N 0 -5.473 1.492 0.131
26 H17 H H17 N N N 0 -6.685 0.255 -0.281
27 H18 H H18 N N N 0 -5.711 0.088 1.2
28 H19 H H19 N N N 0 -3.882 -0.427 -2.634
29 H2 H H2 N N N 0 2.948 -0.796 -1.668
30 H20 H H20 N N N 0 -5.617 -0.046 -2.519
31 H21 H H21 N N N 0 -4.405 1.191 -2.108
32 H22 H H22 N N N 0 -4.977 -2.183 0.461
33 H23 H H23 N N N 0 -5.951 -2.016 -1.019
34 H24 H H24 N N N 0 -4.216 -2.397 -1.134
35 H3 H H3 N N N 0 4.832 -0.019 0.618
36 H4 H H4 N N N 0 5.852 -2.237 0.184
37 H5 H H5 N N N 0 4.142 -2.4 0.651
38 H6 H H6 N N N 0 4.618 -2.562 -1.056
39 H7 H H7 N N N 0 5.443 1.036 -1.541
40 H8 H H8 N N N 0 6.612 -0.231 -1.096
41 H9 H H9 N N N 0 5.378 -0.555 -2.337
42 N1 N N1 N N N 0 1.58 0.481 0.7
43 N4 N N4 N N N 0 2.956 1.182 -0.909
44 O3 O O3 N N N 0 1.577 2.655 0.106
45 O7 O O7 N N N 0 2.058 -1.758 0.833



1EP : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C8 C C sing 1.53 N N
2 C8 C10 C C sing 1.53 N N
3 C8 C5 C C sing 1.53 N N
4 C21 C18 C C sing 1.53 N N
5 N4 C5 N C sing 1.47 N N
6 N4 C2 N C sing 1.34 N N
7 C5 C6 C C sing 1.52 N N
8 C19 C18 C C sing 1.53 N N
9 C14 C13 C C doub 1.38 N Y
10 C14 C15 C C sing 1.38 N Y
11 O3 C2 O C doub 1.22 N N
12 C18 C15 C C sing 1.51 N N
13 C18 C20 C C sing 1.53 N N
14 C2 N1 C N sing 1.34 N N
15 C13 C12 C C sing 1.38 N Y
16 C15 C16 C C doub 1.38 N Y
17 C6 N1 C N sing 1.35 N N
18 C6 O7 C O doub 1.21 N N
19 N1 C11 N C sing 1.47 N N
20 C12 C11 C C sing 1.51 N N
21 C12 C17 C C doub 1.38 N Y
22 C16 C17 C C sing 1.38 N Y
23 N4 H1 N H sing 0.97 N N
24 C5 H2 C H sing 1.09 N N
25 C8 H3 C H sing 1.09 N N
26 C9 H4 C H sing 1.09 N N
27 C9 H5 C H sing 1.09 N N
28 C9 H6 C H sing 1.09 N N
29 C10 H7 C H sing 1.09 N N
30 C10 H8 C H sing 1.09 N N
31 C10 H9 C H sing 1.09 N N
32 C11 H10 C H sing 1.09 N N
33 C11 H11 C H sing 1.09 N N
34 C13 H12 C H sing 1.08 N N
35 C14 H13 C H sing 1.08 N N
36 C16 H14 C H sing 1.08 N N
37 C17 H15 C H sing 1.08 N N
38 C19 H16 C H sing 1.09 N N
39 C19 H17 C H sing 1.09 N N
40 C19 H18 C H sing 1.09 N N
41 C20 H19 C H sing 1.09 N N
42 C20 H20 C H sing 1.09 N N
43 C20 H21 C H sing 1.09 N N
44 C21 H22 C H sing 1.09 N N
45 C21 H23 C H sing 1.09 N N
46 C21 H24 C H sing 1.09 N N



1EP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1EP 4ih6 Open in New Window Bound ligand 2 1