|
0D2 : Summary
Code
|
0D2
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One-letter code
|
X
|
Molecule name
|
(4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-tetrone
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Systematic names
|
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Formula
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C18 H14 N4 O4
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Formal charge
|
0
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Molecular weight
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350.328 Da
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SMILES
|
Type | Program | Version | Descriptor |
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 |
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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 |
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wwPDB Information |
Atom count
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40 (26 without Hydrogen)
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Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
|
No
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Standard parent
|
Not Assigned
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Defined at
|
2011-12-13
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Last modified at
|
2012-12-28
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Status
|
Released
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Obsoleted
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Not Assigned
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|
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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
0D2 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0D2 |
3uvc |
Bound ligand
|
1 |
1 |
|