Chemical Components in the PDB

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E8N : Summary

Code

E8N

One-letter code

X

Molecule name

1-ethyl-1-methyl-cyclohexane

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-ethyl-1-methyl-cyclohexane

Formula

C9 H18

Formal charge

0

Molecular weight

126.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC1(C)CCCCC1
SMILES OpenEye OEToolkits 2.0.6 CCC1(CCCCC1)C
Canonical SMILES CACTVS 3.385 CCC1(C)CCCCC1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC1(CCCCC1)C

IUPAC InChI

InChI=1S/C9H18/c1-3-9(2)7-5-4-6-8-9/h3-8H2,1-2H3

IUPAC InChI key

YPJRYQGOKHKNKZ-UHFFFAOYSA-N
E8N

wwPDB Information

Atom count

27 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-04

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



E8N : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAC C C1 N N N 0 1.88 1.018 -0.101
2 CAB C C2 N N N 0 -0.591 0.348 -1.525
3 CAA C C3 N N N 0 -2.88 -0.49 0.1
4 CAD C C4 N N N 0 -1.875 0.546 0.609
5 CAF C C5 N N N 0 0.505 1.3 0.508
6 CAE C C6 N N N 0 2.341 -0.382 0.306
7 CAH C C7 N N N 0 1.336 -1.418 -0.202
8 CAG C C8 N N N 0 -0.039 -1.137 0.407
9 CAI C C9 N N N 0 -0.5 0.264 0.0
10 H1 H H1 N N N 0 1.815 1.078 -1.187
11 H2 H H2 N N N 0 2.596 1.756 0.262
12 H3 H H3 N N N 0 -0.919 1.346 -1.815
13 H4 H H4 N N N 0 0.389 0.147 -1.959
14 H5 H H5 N N N 0 -1.307 -0.39 -1.888
15 H6 H H6 N N N 0 -3.859 -0.29 0.534
16 H7 H H7 N N N 0 -2.945 -0.43 -0.986
17 H8 H H8 N N N 0 -2.551 -1.488 0.39
18 H9 H H9 N N N 0 -2.204 1.544 0.319
19 H10 H H10 N N N 0 -1.81 0.486 1.695
20 H11 H H11 N N N 0 0.57 1.24 1.595
21 H12 H H12 N N N 0 0.176 2.298 0.218
22 H13 H H13 N N N 0 3.321 -0.583 -0.127
23 H14 H H14 N N N 0 2.406 -0.442 1.393
24 H15 H H15 N N N 0 1.271 -1.359 -1.289
25 H16 H H16 N N N 0 1.665 -2.416 0.088
26 H17 H H17 N N N 0 -0.755 -1.875 0.045
27 H18 H H18 N N N 0 0.026 -1.196 1.493



E8N : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAD C C sing 1.53 N N
2 CAF CAC C C sing 1.53 N N
3 CAF CAI C C sing 1.53 N N
4 CAD CAI C C sing 1.53 N N
5 CAC CAE C C sing 1.53 N N
6 CAI CAB C C sing 1.53 N N
7 CAI CAG C C sing 1.53 N N
8 CAE CAH C C sing 1.53 N N
9 CAG CAH C C sing 1.53 N N
10 CAC H1 C H sing 1.09 N N
11 CAC H2 C H sing 1.09 N N
12 CAB H3 C H sing 1.09 N N
13 CAB H4 C H sing 1.09 N N
14 CAB H5 C H sing 1.09 N N
15 CAA H6 C H sing 1.09 N N
16 CAA H7 C H sing 1.09 N N
17 CAA H8 C H sing 1.09 N N
18 CAD H9 C H sing 1.09 N N
19 CAD H10 C H sing 1.09 N N
20 CAF H11 C H sing 1.09 N N
21 CAF H12 C H sing 1.09 N N
22 CAE H13 C H sing 1.09 N N
23 CAE H14 C H sing 1.09 N N
24 CAH H15 C H sing 1.09 N N
25 CAH H16 C H sing 1.09 N N
26 CAG H17 C H sing 1.09 N N
27 CAG H18 C H sing 1.09 N N



E8N : Used in PDB Entries

Total Number of PDB Entries: 9
Ligand Code PDB Entry ID Type Total Distinct
E8N 6fwe Open in New Window Bound ligand 1 1
E8N 6g1j Open in New Window Bound ligand 1 1
E8N 6g3m Open in New Window Bound ligand 1 1
E8N 8p7q Open in New Window Bound ligand 1 1
E8N 8p7r Open in New Window Bound ligand 1 1
E8N 8p7s Open in New Window Bound ligand 1 1
E8N 8p7t Open in New Window Bound ligand 1 1
E8N 8p7u Open in New Window Bound ligand 1 1
E8N 8p7v Open in New Window Bound ligand 1 1