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RV8 : Summary
Code ![](/pdbe/static/images/help.png)
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RV8
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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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Triglycidyl isocyanurate
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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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C12 H15 N3 O6
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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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297.264 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
O=C1N(C[CH]2CO2)C(=O)N(C[CH]3CO3)C(=O)N1C[CH]4CO4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4 |
Canonical SMILES
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CACTVS |
3.385 |
O=C1N(C[C@H]2CO2)C(=O)N(C[C@H]3CO3)C(=O)N1C[C@H]4CO4 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C1[C@@H](O1)CN2C(=O)N(C(=O)N(C2=O)C[C@H]3CO3)C[C@H]4CO4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2/t7-,8-,9-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OUPZKGBUJRBPGC-CIUDSAMLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (21 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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2020-10-22
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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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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RV8 : Atoms of Molecule
Total Number of Atoms: 36
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N10 |
N |
N1 |
N |
N |
N |
0 |
0.399 |
1.284 |
0.728 |
2 |
C11 |
C |
C1 |
N |
N |
N |
0 |
0.837 |
2.682 |
0.728 |
3 |
C12 |
C |
C2 |
S |
N |
N |
0 |
0.997 |
3.166 |
-0.715 |
4 |
C13 |
C |
C3 |
N |
N |
N |
0 |
1.45 |
4.611 |
-0.935 |
5 |
C18 |
C |
C4 |
N |
N |
N |
0 |
-2.748 |
-0.617 |
0.731 |
6 |
C19 |
C |
C5 |
S |
N |
N |
0 |
-3.243 |
-0.736 |
-0.712 |
7 |
C20 |
C |
C6 |
N |
N |
N |
0 |
-4.727 |
-1.036 |
-0.934 |
8 |
C02 |
C |
C7 |
N |
N |
N |
0 |
-0.406 |
-1.289 |
0.728 |
9 |
C04 |
C |
C8 |
N |
N |
N |
0 |
1.901 |
-2.072 |
0.73 |
10 |
C05 |
C |
C9 |
S |
N |
N |
0 |
2.251 |
-2.437 |
-0.714 |
11 |
C06 |
C |
C10 |
N |
N |
N |
0 |
3.277 |
-3.55 |
-0.94 |
12 |
C08 |
C |
C11 |
N |
N |
N |
0 |
1.312 |
0.292 |
0.734 |
13 |
C15 |
C |
C12 |
N |
N |
N |
0 |
-0.916 |
0.989 |
0.726 |
14 |
N03 |
N |
N2 |
N |
N |
N |
0 |
0.909 |
-0.994 |
0.734 |
15 |
N17 |
N |
N3 |
N |
N |
N |
0 |
-1.319 |
-0.297 |
0.732 |
16 |
O01 |
O |
O1 |
N |
N |
N |
0 |
-0.769 |
-2.449 |
0.728 |
17 |
O07 |
O |
O2 |
N |
N |
N |
0 |
1.881 |
-3.736 |
-1.181 |
18 |
O09 |
O |
O3 |
N |
N |
N |
0 |
2.497 |
0.557 |
0.74 |
19 |
O16 |
O |
O5 |
N |
N |
N |
0 |
-1.739 |
1.883 |
0.721 |
20 |
O14 |
O |
O4 |
N |
N |
N |
0 |
2.313 |
3.494 |
-1.164 |
21 |
O21 |
O |
O6 |
N |
N |
N |
0 |
-4.16 |
0.254 |
-1.184 |
22 |
H112 |
H |
H1 |
N |
N |
N |
0 |
0.093 |
3.295 |
1.237 |
23 |
H111 |
H |
H2 |
N |
N |
N |
0 |
1.792 |
2.763 |
1.247 |
24 |
H121 |
H |
H3 |
N |
N |
N |
0 |
0.305 |
2.735 |
-1.438 |
25 |
H131 |
H |
H4 |
N |
N |
N |
0 |
1.06 |
5.138 |
-1.806 |
26 |
H132 |
H |
H5 |
N |
N |
N |
0 |
1.637 |
5.225 |
-0.054 |
27 |
H182 |
H |
H6 |
N |
N |
N |
0 |
-3.298 |
0.174 |
1.24 |
28 |
H181 |
H |
H7 |
N |
N |
N |
0 |
-2.909 |
-1.563 |
1.249 |
29 |
H191 |
H |
H8 |
N |
N |
N |
0 |
-2.53 |
-1.148 |
-1.424 |
30 |
H201 |
H |
H9 |
N |
N |
N |
0 |
-4.999 |
-1.647 |
-1.794 |
31 |
H202 |
H |
H10 |
N |
N |
N |
0 |
-5.36 |
-1.15 |
-0.054 |
32 |
H041 |
H |
H11 |
N |
N |
N |
0 |
1.491 |
-2.946 |
1.236 |
33 |
H042 |
H |
H12 |
N |
N |
N |
0 |
2.8 |
-1.741 |
1.249 |
34 |
H051 |
H |
H13 |
N |
N |
N |
0 |
2.229 |
-1.614 |
-1.429 |
35 |
H062 |
H |
H14 |
N |
N |
N |
0 |
3.936 |
-3.466 |
-1.804 |
36 |
H061 |
H |
H15 |
N |
N |
N |
0 |
3.71 |
-4.028 |
-0.061 |
RV8 : Chemical Bonds
Total Number of Bonds: 39
RV8 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
RV8 |
7aqj ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724704246415) |
Bound ligand
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1 |
1 |
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