Chemical Components in the PDB

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OG2 : Summary

Code

OG2

One-letter code

X

Molecule name

1-(1-adamantyl)-3-ethyl-guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(1-adamantyl)-3-ethyl-guanidine

Formula

C13 H23 N3

Formal charge

0

Molecular weight

221.342 Da

SMILES

TypeProgramVersionDescriptor
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

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

VGBFQSVFIIHEDN-DNSLJTBWSA-N
OG2

wwPDB Information

Atom count

39 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-03

Last modified at

2020-03-06

Status

Released

Obsoleted

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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C11 C C sing 1.53 N N
2 C11 N2 C N sing 1.46 N N
3 N2 C N C sing 1.37 N N
4 C N1 C N sing 1.37 N N
5 C N C N doub 1.3 N N
6 N1 C1 N C sing 1.46 N N
7 C1 C9 C C sing 1.53 N N
8 C1 C2 C C sing 1.53 N N
9 C1 C6 C C sing 1.53 N N
10 C9 C8 C C sing 1.53 N N
11 C2 C3 C C sing 1.53 N N
12 C6 C5 C C sing 1.53 N N
13 C8 C10 C C sing 1.53 N N
14 C8 C7 C C sing 1.53 N N
15 C3 C10 C C sing 1.53 N N
16 C3 C4 C C sing 1.53 N N
17 C5 C7 C C sing 1.53 N N
18 C5 C4 C C sing 1.53 N N
19 N1 H1 N H sing 0.97 N N
20 C2 H2 C H sing 1.09 N N
21 C2 H3 C H sing 1.09 N N
22 N2 H4 N H sing 0.97 N N
23 C3 H5 C H sing 1.09 N N
24 C4 H6 C H sing 1.09 N N
25 C4 H7 C H sing 1.09 N N
26 C5 H8 C H sing 1.09 N N
27 C6 H9 C H sing 1.09 N N
28 C6 H10 C H sing 1.09 N N
29 C7 H11 C H sing 1.09 N N
30 C7 H12 C H sing 1.09 N N
31 C8 H13 C H sing 1.09 N N
32 C9 H14 C H sing 1.09 N N
33 C9 H15 C H sing 1.09 N N
34 C10 H16 C H sing 1.09 N N
35 C10 H17 C H sing 1.09 N N
36 N H18 N H sing 0.97 N N
37 C11 H19 C H sing 1.09 N N
38 C11 H20 C H sing 1.09 N N
39 C12 H21 C H sing 1.09 N N
40 C12 H22 C H sing 1.09 N N
41 C12 H23 C H sing 1.09 N N



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 Bound ligand 1 1