Chemical Components in the PDB

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0D2 : Summary

Code

0D2

One-letter code

X

Molecule name

(4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-tetrone

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-tetrone
OpenEye OEToolkits 1.7.6 (5S)-5-[(4R)-2,5-bis(oxidanylidene)-4-phenyl-imidazolidin-4-yl]-5-phenyl-imidazolidine-2,4-dione

Formula

C18 H14 N4 O4

Formal charge

0

Molecular weight

350.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NC(=O)NC2(c1ccccc1)C3(C(=O)NC(=O)N3)c4ccccc4
SMILES CACTVS 3.370 O=C1NC(=O)[C](N1)(c2ccccc2)[C]3(NC(=O)NC3=O)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2(C(=O)NC(=O)N2)C3(C(=O)NC(=O)N3)c4ccccc4
Canonical SMILES CACTVS 3.370 O=C1NC(=O)[C@](N1)(c2ccccc2)[C@]3(NC(=O)NC3=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@@]2(C(=O)NC(=O)N2)[C@@]3(C(=O)NC(=O)N3)c4ccccc4

IUPAC InChI

InChI=1S/C18H14N4O4/c23-13-17(21-15(25)19-13,11-7-3-1-4-8-11)18(12-9-5-2-6-10-12)14(24)20-16(26)22-18/h1-10H,(H2,19,21,23,25)(H2,20,22,24,26)/t17-,18+

IUPAC InChI key

ZRUGFCSNTLNZEL-HDICACEKSA-N
0D2

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-13

Last modified at

2012-12-28

Status

Released

Obsoleted

Not Assigned



0D2 : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O20 O O20 N N N 0 0.1 0.733 -2.576
2 C19 C C19 N N N 0 -0.138 1.22 -1.492
3 N16 N N16 N N N 0 -0.844 2.341 -1.241
4 C18 C C18 S N N 0 0.292 0.694 -0.137
5 N17 N N17 N N N 0 -0.271 1.673 0.809
6 C15 C C15 N N N 0 -0.919 2.592 0.071
7 O14 O O14 N N N 0 -1.504 3.547 0.543
8 C21 C C21 N Y N 0 1.795 0.66 -0.034
9 C26 C C26 N Y N 0 2.546 0.123 -1.063
10 C25 C C25 N Y N 0 3.925 0.092 -0.968
11 C24 C C24 N Y N 0 4.552 0.598 0.156
12 C23 C C23 N Y N 0 3.801 1.134 1.184
13 C22 C C22 N Y N 0 2.422 1.17 1.087
14 C5 C C5 R N N 0 -0.295 -0.697 0.11
15 N4 N N4 N N N 0 0.21 -1.658 -0.886
16 C3 C C3 N N N 0 0.882 -2.602 -0.204
17 O13 O O13 N N N 0 1.431 -3.552 -0.727
18 C1 C C1 N N N 0 0.2 -1.258 1.429
19 O12 O O12 N N N 0 0.022 -0.795 2.535
20 N2 N N2 N N N 0 0.88 -2.379 1.115
21 C6 C C6 N Y N 0 -1.801 -0.648 0.084
22 C7 C C7 N Y N 0 -2.491 -1.19 -0.985
23 C8 C C8 N Y N 0 -3.873 -1.144 -1.009
24 C9 C C9 N Y N 0 -4.564 -0.557 0.034
25 C10 C C10 N Y N 0 -3.873 -0.016 1.103
26 C11 C C11 N Y N 0 -2.492 -0.067 1.13
27 H1 H H1 N N N 0 -1.247 2.896 -1.926
28 H2 H H2 N N N 0 -0.194 1.655 1.776
29 H3 H H3 N N N 0 2.057 -0.271 -1.94
30 H4 H H4 N N N 0 4.512 -0.327 -1.771
31 H5 H H5 N N N 0 5.63 0.573 0.23
32 H6 H H6 N N N 0 4.291 1.529 2.062
33 H7 H H7 N N N 0 1.835 1.593 1.889
34 H8 H H8 N N N 0 0.083 -1.617 -1.847
35 H9 H H9 N N N 0 1.313 -2.954 1.766
36 H10 H H10 N N N 0 -1.951 -1.648 -1.8
37 H11 H H11 N N N 0 -4.412 -1.567 -1.844
38 H12 H H12 N N N 0 -5.643 -0.518 0.013
39 H13 H H13 N N N 0 -4.413 0.442 1.918
40 H14 H H14 N N N 0 -1.953 0.356 1.965



0D2 : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C10 C C doub 1.3830847 N Y
2 C9 C8 C C sing 1.3819909 N Y
3 C10 C11 C C sing 1.3822051 N Y
4 C8 C7 C C doub 1.3829736 N Y
5 C11 C6 C C doub 1.3817228 N Y
6 C7 C6 C C sing 1.3829769 N Y
7 C6 C5 C C sing 1.5070212 N N
8 O14 C15 O C doub 1.2153329 N N
9 O12 C1 O C doub 1.2121423 N N
10 C1 C5 C C sing 1.5164125 N N
11 C1 N2 C N sing 1.3481977 N N
12 C5 N4 C N sing 1.4732827 N N
13 C5 C18 C C sing 1.5298558 N N
14 C15 N16 C N sing 1.3378977 N N
15 C15 N17 C N sing 1.3450313 N N
16 N16 C19 N C sing 1.3483613 N N
17 N17 C18 N C sing 1.4732026 N N
18 N2 C3 N C sing 1.3377197 N N
19 N4 C3 N C sing 1.3445609 N N
20 C3 O13 C O doub 1.2154958 N N
21 C19 C18 C C sing 1.5157839 N N
22 C19 O20 C O doub 1.211969 N N
23 C18 C21 C C sing 1.5069088 N N
24 C21 C22 C C doub 1.3819804 N Y
25 C21 C26 C C sing 1.3824656 N Y
26 C22 C23 C C sing 1.382876 N Y
27 C26 C25 C C doub 1.382616 N Y
28 C23 C24 C C doub 1.381333 N Y
29 C25 C24 C C sing 1.3829465 N Y
30 N16 H1 N H sing 0.9693601 N N
31 N17 H2 N H sing 0.97022784 N N
32 C26 H3 C H sing 1.0786501 N N
33 C25 H4 C H sing 1.0793234 N N
34 C24 H5 C H sing 1.080826 N N
35 C23 H6 C H sing 1.0802819 N N
36 C22 H7 C H sing 1.0801398 N N
37 N4 H8 N H sing 0.9702221 N N
38 N2 H9 N H sing 0.97052306 N N
39 C7 H10 C H sing 1.0796244 N N
40 C8 H11 C H sing 1.0801274 N N
41 C9 H12 C H sing 1.0799088 N N
42 C10 H13 C H sing 1.0796244 N N
43 C11 H14 C H sing 1.0801274 N N



0D2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0D2 3uvc Open in New Window Bound ligand 1 1