Chemical Components in the PDB

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DP8 : Summary

Code

DP8

One-letter code

X

Molecule name

N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine
OpenEye OEToolkits 1.7.6 N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine

Formula

C16 H19 N O2

Formal charge

0

Molecular weight

257.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c2ccc(Oc1ccccc1)cc2)CCN(C)C
SMILES CACTVS 3.385 CN(C)CCOc1ccc(Oc2ccccc2)cc1
SMILES OpenEye OEToolkits 1.7.6 CN(C)CCOc1ccc(cc1)Oc2ccccc2
Canonical SMILES CACTVS 3.385 CN(C)CCOc1ccc(Oc2ccccc2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)CCOc1ccc(cc1)Oc2ccccc2

IUPAC InChI

InChI=1S/C16H19NO2/c1-17(2)12-13-18-14-8-10-16(11-9-14)19-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3

IUPAC InChI key

INAQPAUETXGHJF-UHFFFAOYSA-N
DP8

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-06

Last modified at

2015-02-06

Status

Released

Obsoleted

Not Assigned



DP8 : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 -6.506 1.019 -0.663
2 N N N N N N 0 -5.349 0.194 -0.29
3 O O O N N N 0 -2.5 0.501 -0.106
4 C01 C C01 N Y N 0 6.009 0.015 0.034
5 O01 O O01 N N N 0 2.658 -1.362 -0.298
6 C02 C C02 N Y N 0 5.717 1.339 0.31
7 C03 C C03 N Y N 0 4.401 1.758 0.382
8 C04 C C04 N Y N 0 3.375 0.856 0.179
9 C05 C C05 N Y N 0 3.666 -0.473 -0.098
10 C06 C C06 N Y N 0 4.987 -0.891 -0.169
11 C07 C C07 N Y N 0 1.38 -0.9 -0.25
12 C08 C C08 N Y N 0 0.893 -0.1 -1.273
13 C09 C C09 N Y N 0 -0.405 0.369 -1.225
14 C10 C C10 N Y N 0 -1.222 0.039 -0.154
15 C11 C C11 N Y N 0 -0.736 -0.762 0.869
16 C12 C C12 N Y N 0 0.561 -1.235 0.818
17 C13 C C13 N N N 0 -3.285 0.121 1.026
18 C14 C C14 N N N 0 -4.683 0.731 0.904
19 C15 C C15 N N N 0 -5.744 -1.206 -0.089
20 H H H N N N 0 -6.189 2.054 -0.79
21 HA H HA N N N 0 -6.929 0.651 -1.598
22 HB H HB N N N 0 -7.26 0.964 0.122
23 H01 H H01 N N N 0 7.037 -0.309 -0.026
24 H02 H H02 N N N 0 6.518 2.046 0.469
25 H03 H H03 N N N 0 4.176 2.792 0.598
26 H04 H H04 N N N 0 2.348 1.184 0.237
27 H06 H H06 N N N 0 5.215 -1.924 -0.385
28 H08 H H08 N N N 0 1.53 0.158 -2.107
29 H09 H H09 N N N 0 -0.784 0.993 -2.021
30 H11 H H11 N N N 0 -1.372 -1.019 1.703
31 H12 H H12 N N N 0 0.939 -1.862 1.612
32 H13 H H13 N N N 0 -3.365 -0.965 1.065
33 H13A H H13A N N N 0 -2.809 0.484 1.936
34 H14 H H14 N N N 0 -4.601 1.814 0.819
35 H14A H H14A N N N 0 -5.268 0.479 1.789
36 H15B H H15B N N N 0 -6.432 -1.272 0.754
37 H15 H H15 N N N 0 -6.234 -1.579 -0.988
38 H15A H H15A N N N 0 -4.858 -1.807 0.117



DP8 : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C N C N sing 1.47 N N
2 N C14 N C sing 1.47 N N
3 N C15 N C sing 1.47 N N
4 O C10 O C sing 1.36 N N
5 O C13 O C sing 1.43 N N
6 C01 C02 C C doub 1.38 N Y
7 C01 C06 C C sing 1.38 N Y
8 O01 C05 O C sing 1.36 N N
9 O01 C07 O C sing 1.36 N N
10 C02 C03 C C sing 1.38 N Y
11 C03 C04 C C doub 1.38 N Y
12 C04 C05 C C sing 1.39 N Y
13 C05 C06 C C doub 1.39 N Y
14 C07 C08 C C doub 1.39 N Y
15 C07 C12 C C sing 1.39 N Y
16 C08 C09 C C sing 1.38 N Y
17 C09 C10 C C doub 1.39 N Y
18 C10 C11 C C sing 1.39 N Y
19 C11 C12 C C doub 1.38 N Y
20 C13 C14 C C sing 1.53 N N
21 C H C H sing 1.09 N N
22 C HA C H sing 1.09 N N
23 C HB C H sing 1.09 N N
24 C01 H01 C H sing 1.08 N N
25 C02 H02 C H sing 1.08 N N
26 C03 H03 C H sing 1.08 N N
27 C04 H04 C H sing 1.08 N N
28 C06 H06 C H sing 1.08 N N
29 C08 H08 C H sing 1.08 N N
30 C09 H09 C H sing 1.08 N N
31 C11 H11 C H sing 1.08 N N
32 C12 H12 C H sing 1.08 N N
33 C13 H13 C H sing 1.09 N N
34 C13 H13A C H sing 1.09 N N
35 C14 H14 C H sing 1.09 N N
36 C14 H14A C H sing 1.09 N N
37 C15 H15 C H sing 1.09 N N
38 C15 H15A C H sing 1.09 N N
39 C15 H15B C H sing 1.09 N N



DP8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
DP8 5aen Open in New Window Bound ligand 1 1