Chemical Components in the PDB

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8C7 : Summary

Code

8C7

One-letter code

X

Molecule name

4-(cyclohexylmethoxy)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(cyclohexylmethoxy)benzamide

Formula

C14 H19 N O2

Formal charge

0

Molecular weight

233.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1ccc(OCC2CCCCC2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)N)OCC2CCCCC2
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(OCC2CCCCC2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)N)OCC2CCCCC2

IUPAC InChI

InChI=1S/C14H19NO2/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,15,16)

IUPAC InChI key

MJTCIHDRDLBAGL-UHFFFAOYSA-N
8C7

wwPDB Information

Atom count

36 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-07

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned



8C7 : 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 C4 C C1 N Y N 0 -1.582 -1.444 -0.424
2 C14 C C2 N Y N 0 -2.533 1.091 0.2
3 C5 C C3 N Y N 0 -0.699 -0.385 -0.253
4 C6 C C4 N N N 0 1.487 0.545 -0.202
5 C11 C C5 N N N 0 5.305 0.939 -0.512
6 C7 C C6 N N N 0 2.945 0.125 -0.396
7 C8 C C7 N N N 0 3.341 -0.867 0.7
8 C9 C C8 N N N 0 4.799 -1.287 0.505
9 C10 C C9 N N N 0 5.7 -0.053 0.584
10 C12 C C10 N N N 0 3.846 1.359 -0.317
11 C13 C C11 N Y N 0 -1.179 0.882 0.06
12 N1 N N1 N N N 0 -5.734 -0.775 0.005
13 C3 C C12 N Y N 0 -2.937 -1.242 -0.29
14 C1 C C13 N N N 0 -4.876 0.25 0.175
15 O1 O O1 N N N 0 -5.298 1.356 0.452
16 C2 C C14 N Y N 0 -3.424 0.03 0.025
17 O2 O O2 N N N 0 0.636 -0.587 -0.391
18 H1 H H1 N N N 0 -1.205 -2.427 -0.667
19 H2 H H2 N N N 0 -2.905 2.075 0.447
20 H3 H H3 N N N 0 1.353 0.936 0.807
21 H4 H H4 N N N 0 1.231 1.317 -0.927
22 H8 H H8 N N N 0 3.226 -0.395 1.675
23 H5 H H5 N N N 0 5.946 1.818 -0.455
24 H6 H H6 N N N 0 5.42 0.467 -1.487
25 H7 H H7 N N N 0 3.06 -0.347 -1.372
26 H9 H H9 N N N 0 2.699 -1.746 0.643
27 H10 H H10 N N N 0 5.081 -1.993 1.286
28 H11 H H11 N N N 0 4.915 -1.758 -0.471
29 H12 H H12 N N N 0 6.739 -0.352 0.446
30 H13 H H13 N N N 0 5.585 0.419 1.56
31 H14 H H14 N N N 0 3.731 1.831 0.659
32 H15 H H15 N N N 0 3.564 2.065 -1.098
33 H16 H H16 N N N 0 -0.49 1.702 0.192
34 H17 H H17 N N N 0 -5.398 -1.658 -0.216
35 H18 H H18 N N N 0 -6.688 -0.631 0.103
36 H19 H H19 N N N 0 -3.623 -2.065 -0.427



8C7 : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C1 N C sing 1.35 N N
2 C1 C2 C C sing 1.48 N N
3 C1 O1 C O doub 1.22 N N
4 C14 C2 C C doub 1.4 N Y
5 C14 C13 C C sing 1.38 N Y
6 C2 C3 C C sing 1.4 N Y
7 C13 C5 C C doub 1.39 N Y
8 C3 C4 C C doub 1.38 N Y
9 C5 C4 C C sing 1.39 N Y
10 C5 O2 C O sing 1.36 N N
11 C6 O2 C O sing 1.43 N N
12 C6 C7 C C sing 1.53 N N
13 C8 C7 C C sing 1.53 N N
14 C8 C9 C C sing 1.53 N N
15 C7 C12 C C sing 1.53 N N
16 C9 C10 C C sing 1.53 N N
17 C12 C11 C C sing 1.53 N N
18 C10 C11 C C sing 1.53 N N
19 C4 H1 C H sing 1.08 N N
20 C14 H2 C H sing 1.08 N N
21 C6 H3 C H sing 1.09 N N
22 C6 H4 C H sing 1.09 N N
23 C11 H5 C H sing 1.09 N N
24 C11 H6 C H sing 1.09 N N
25 C7 H7 C H sing 1.09 N N
26 C8 H8 C H sing 1.09 N N
27 C8 H9 C H sing 1.09 N N
28 C9 H10 C H sing 1.09 N N
29 C9 H11 C H sing 1.09 N N
30 C10 H12 C H sing 1.09 N N
31 C10 H13 C H sing 1.09 N N
32 C12 H14 C H sing 1.09 N N
33 C12 H15 C H sing 1.09 N N
34 C13 H16 C H sing 1.08 N N
35 N1 H17 N H sing 0.97 N N
36 N1 H18 N H sing 0.97 N N
37 C3 H19 C H sing 1.08 N N



8C7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8C7 7pw3 Open in New Window Bound ligand 1 1