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FZJ : Summary
Code ![](/pdbe/static/images/help.png)
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FZJ
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C13 H13 N5 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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271.275 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C |
SMILES
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CACTVS |
3.385 |
CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C |
Canonical SMILES
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CACTVS |
3.385 |
CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H13N5O2/c1-13(2)17-11(19)9-4-3-8(12(20)18(9)13)16-10-5-6-14-7-15-10/h3-7H,1-2H3,(H,17,19)(H,14,15,16) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YUDKTFUCCPOVGR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (20 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-04-30
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Last modified at ![](/pdbe/static/images/help.png)
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2018-05-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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FZJ : Atoms of Molecule
Total Number of Atoms: 33
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
4.98 |
0.198 |
0.094 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
2.804 |
-0.53 |
0.265 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
2.474 |
0.237 |
-0.854 |
4 |
C10 |
C |
C7 |
N |
N |
N |
0 |
-2.436 |
1.297 |
0.194 |
5 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
3.473 |
0.972 |
-1.463 |
6 |
C5 |
C |
C5 |
N |
N |
N |
0 |
0.504 |
-1.181 |
0.53 |
7 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-0.198 |
0.105 |
0.602 |
8 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-4.404 |
-1.301 |
-0.962 |
9 |
O2 |
O |
O2 |
N |
N |
N |
0 |
0.385 |
1.102 |
0.993 |
10 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
4.06 |
-0.522 |
0.703 |
11 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
4.7 |
0.932 |
-0.964 |
12 |
N3 |
N |
N3 |
N |
N |
N |
0 |
1.837 |
-1.285 |
0.911 |
13 |
C9 |
C |
C8 |
N |
N |
N |
0 |
-0.189 |
-2.286 |
0.082 |
14 |
C8 |
C |
C9 |
N |
N |
N |
0 |
-1.53 |
-2.15 |
-0.289 |
15 |
C7 |
C |
C10 |
N |
N |
N |
0 |
-2.16 |
-0.94 |
-0.213 |
16 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-3.545 |
-0.551 |
-0.541 |
17 |
N5 |
N |
N4 |
N |
N |
N |
0 |
-3.708 |
0.763 |
-0.303 |
18 |
N4 |
N |
N5 |
N |
N |
N |
0 |
-1.491 |
0.175 |
0.231 |
19 |
C13 |
C |
C12 |
N |
N |
N |
0 |
-1.92 |
2.384 |
-0.752 |
20 |
C12 |
C |
C13 |
N |
N |
N |
0 |
-2.622 |
1.871 |
1.6 |
21 |
H1 |
H |
H1 |
N |
N |
N |
0 |
5.99 |
0.189 |
0.475 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.464 |
0.252 |
-1.237 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.255 |
1.577 |
-2.331 |
24 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.091 |
-1.885 |
1.63 |
25 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.3 |
-3.246 |
0.017 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.075 |
-3.013 |
-0.64 |
27 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.525 |
1.269 |
-0.436 |
28 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.813 |
1.972 |
-1.755 |
29 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.628 |
3.213 |
-0.773 |
30 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.952 |
2.742 |
-0.4 |
31 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.663 |
2.223 |
1.979 |
32 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.325 |
2.703 |
1.562 |
33 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.012 |
1.096 |
2.26 |
FZJ : Chemical Bonds
Total Number of Bonds: 35
FZJ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
FZJ |
6cki ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724124019761) |
Bound ligand
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1 |
1 |
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