Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8E7 : Summary

Code

8E7

One-letter code

X

Molecule name

2-(decylamino)ethane-1-thiol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(decylamino)ethane-1-thiol
OpenEye OEToolkits 2.0.6 2-(decylamino)ethanethiol

Formula

C12 H27 N S

Formal charge

0

Molecular weight

217.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCCCCCCCNCCS
SMILES CACTVS 3.385 CCCCCCCCCCNCCS
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCNCCS
Canonical SMILES CACTVS 3.385 CCCCCCCCCCNCCS
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCNCCS

IUPAC InChI

InChI=1S/C12H27NS/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h13-14H,2-12H2,1H3

IUPAC InChI key

WOWHRXFAFVDNAP-UHFFFAOYSA-N
8E7

wwPDB Information

Atom count

41 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-27

Last modified at

2017-06-09

Status

Released

Obsoleted

Not Assigned



8E7 : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C6 N N N 0 -6.055 0.66 0.02
2 C03 C C7 N N N 0 -4.848 -0.28 0.0
3 C05 C C8 N N N 0 -2.428 -0.359 -0.003
4 C06 C C9 N N N 0 -1.161 0.5 0.014
5 C07 C C10 N N N 0 0.07 -0.408 -0.005
6 C08 C C11 N N N 0 1.337 0.451 0.012
7 C09 C C12 N N N 0 2.568 -0.456 -0.007
8 C10 C C5 N N N 0 3.835 0.402 0.01
9 C11 C C4 N N N 0 5.066 -0.505 -0.009
10 C12 C C3 N N N 0 6.333 0.354 0.008
11 C13 C C2 N N N 0 7.564 -0.554 -0.011
12 H1 H H1 N N N 0 8.842 0.952 -0.871
13 H10 H H10 N N N 0 3.847 1.013 0.913
14 H11 H H11 N N N 0 3.846 1.049 -0.867
15 H12 H H12 N N N 0 -8.544 0.623 0.02
16 H13 H H13 N N N 0 -6.026 1.307 -0.857
17 H14 H H14 N N N 0 -6.025 1.27 0.923
18 H15 H H15 N N N 0 -4.876 -0.926 0.877
19 H16 H H16 N N N 0 -4.877 -0.89 -0.903
20 H17 H H17 N N N 0 -3.59 1.166 -0.752
21 H19 H H19 N N N 0 -2.44 -1.006 0.874
22 H2 H H2 N N N 0 8.843 0.916 0.909
23 H20 H H20 N N N 0 -2.44 -0.97 -0.905
24 H21 H H21 N N N 0 -1.15 1.147 -0.863
25 H22 H H22 N N N 0 -1.149 1.11 0.917
26 H23 H H23 N N N 0 0.058 -1.055 0.872
27 H24 H H24 N N N 0 0.058 -1.019 -0.907
28 H25 H H25 N N N 0 1.349 1.098 -0.865
29 H26 H H26 N N N 0 1.349 1.062 0.915
30 H27 H H27 N N N 0 2.556 -1.067 -0.91
31 H28 H H28 N N N 0 2.556 -1.104 0.87
32 H3 H H3 N N N 0 9.708 -0.342 -0.008
33 H4 H H4 N N N 0 7.552 -1.165 -0.914
34 H5 H H5 N N N 0 7.552 -1.201 0.866
35 H6 H H6 N N N 0 6.345 0.964 0.911
36 H7 H H7 N N N 0 6.345 1.001 -0.869
37 H8 H H8 N N N 0 5.054 -1.116 -0.912
38 H9 H H9 N N N 0 5.055 -1.152 0.868
39 N04 N N1 N N N 0 -3.61 0.512 0.016
40 S01 S S1 N N N 0 -7.583 -0.317 0.001
41 C14 C C1 N N N 0 8.831 0.305 0.006



8E7 : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C02 S01 C S sing 1.81 N N
2 C02 C03 C C sing 1.53 N N
3 C03 N04 C N sing 1.47 N N
4 N04 C05 N C sing 1.47 N N
5 C05 C06 C C sing 1.53 N N
6 C13 C14 C C sing 1.53 N N
7 C13 C12 C C sing 1.53 N N
8 C06 C07 C C sing 1.53 N N
9 C12 C11 C C sing 1.53 N N
10 C11 C10 C C sing 1.53 N N
11 C08 C07 C C sing 1.53 N N
12 C08 C09 C C sing 1.53 N N
13 C09 C10 C C sing 1.53 N N
14 C14 H1 C H sing 1.09 N N
15 C14 H2 C H sing 1.09 N N
16 C14 H3 C H sing 1.09 N N
17 C13 H4 C H sing 1.09 N N
18 C13 H5 C H sing 1.09 N N
19 C12 H6 C H sing 1.09 N N
20 C12 H7 C H sing 1.09 N N
21 C11 H8 C H sing 1.09 N N
22 C11 H9 C H sing 1.09 N N
23 C10 H10 C H sing 1.09 N N
24 C10 H11 C H sing 1.09 N N
25 S01 H12 S H sing 1.34 N N
26 C02 H13 C H sing 1.09 N N
27 C02 H14 C H sing 1.09 N N
28 C03 H15 C H sing 1.09 N N
29 C03 H16 C H sing 1.09 N N
30 N04 H17 N H sing 1.01 N N
31 C05 H19 C H sing 1.09 N N
32 C05 H20 C H sing 1.09 N N
33 C06 H21 C H sing 1.09 N N
34 C06 H22 C H sing 1.09 N N
35 C07 H23 C H sing 1.09 N N
36 C07 H24 C H sing 1.09 N N
37 C08 H25 C H sing 1.09 N N
38 C08 H26 C H sing 1.09 N N
39 C09 H27 C H sing 1.09 N N
40 C09 H28 C H sing 1.09 N N



8E7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8E7 5um6 Open in New Window Bound ligand 1 1