![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
OG2 : Summary
Code ![](/pdbe/static/images/help.png)
|
OG2
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
1-(1-adamantyl)-3-ethyl-guanidine
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C13 H23 N3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
221.342 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CCNC(=N)NC12CC3CC(CC(C3)C1)C2 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCNC(=N)NC12CC3CC(C1)CC(C3)C2 |
Canonical SMILES
|
CACTVS |
3.385 |
CCNC(=N)NC12CC3CC(CC(C3)C1)C2 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
[H]/N=C(\NCC)/NC12CC3CC(C1)CC(C3)C2 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H23N3/c1-2-15-12(14)16-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H3,14,15,16)/t9-,10+,11-,13- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VGBFQSVFIIHEDN-DNSLJTBWSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
39 (16 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2020-03-03
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-03-06
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
OG2 : Atoms of Molecule
Total Number of Atoms: 39
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-0.452 |
-0.484 |
0.042 |
2 |
N1 |
N |
N1 |
N |
N |
N |
0 |
0.936 |
-0.947 |
0.096 |
3 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.768 |
0.326 |
1.302 |
4 |
N2 |
N |
N2 |
N |
N |
N |
0 |
3.269 |
-0.476 |
0.01 |
5 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-2.219 |
0.81 |
1.246 |
6 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-3.157 |
-0.396 |
1.166 |
7 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-2.84 |
-1.205 |
-0.094 |
8 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-1.39 |
-1.69 |
-0.038 |
9 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-3.036 |
-0.324 |
-1.329 |
10 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-2.098 |
0.883 |
-1.249 |
11 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-0.648 |
0.398 |
-1.193 |
12 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-2.414 |
1.692 |
0.011 |
13 |
N |
N |
N3 |
N |
N |
N |
0 |
1.709 |
1.24 |
0.072 |
14 |
C |
C |
C11 |
N |
N |
N |
0 |
1.967 |
-0.038 |
0.06 |
15 |
C11 |
C |
C12 |
N |
N |
N |
0 |
4.367 |
0.493 |
-0.028 |
16 |
C12 |
C |
C13 |
N |
N |
N |
0 |
5.703 |
-0.252 |
-0.079 |
17 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.129 |
-1.896 |
0.157 |
18 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-0.629 |
-0.303 |
2.182 |
19 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.1 |
1.185 |
1.359 |
20 |
H4 |
H |
H4 |
N |
N |
N |
0 |
3.461 |
-1.427 |
0.002 |
21 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.444 |
1.387 |
2.143 |
22 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.017 |
-1.024 |
2.045 |
23 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.19 |
-0.051 |
1.126 |
24 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.509 |
-2.064 |
-0.151 |
25 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-4.069 |
0.022 |
-1.369 |
26 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.165 |
-2.266 |
-0.935 |
27 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-1.25 |
-2.318 |
0.842 |
28 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-2.811 |
-0.9 |
-2.226 |
29 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-2.238 |
1.511 |
-2.128 |
30 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.02 |
1.257 |
-1.135 |
31 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-0.423 |
-0.178 |
-2.09 |
32 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-3.448 |
2.037 |
-0.029 |
33 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.746 |
2.551 |
0.068 |
34 |
H18 |
H |
H18 |
N |
N |
N |
0 |
0.796 |
1.549 |
0.178 |
35 |
H19 |
H |
H19 |
N |
N |
N |
0 |
4.267 |
1.12 |
-0.914 |
36 |
H20 |
H |
H20 |
N |
N |
N |
0 |
4.333 |
1.117 |
0.865 |
37 |
H21 |
H |
H21 |
N |
N |
N |
0 |
5.803 |
-0.879 |
0.807 |
38 |
H22 |
H |
H22 |
N |
N |
N |
0 |
5.737 |
-0.876 |
-0.972 |
39 |
H23 |
H |
H23 |
N |
N |
N |
0 |
6.52 |
0.469 |
-0.108 |
OG2 : Chemical Bonds
Total Number of Bonds: 41
OG2 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
OG2 |
6y7z ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724250667419) |
Bound ligand
|
1 |
1 |
|