Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

16Q : Summary

Code

16Q

One-letter code

X

Molecule name

ethoxybenzene

Systematic names

ProgramVersionName
ACDLabs 12.01 ethoxybenzene
OpenEye OEToolkits 1.7.6 ethoxybenzene

Formula

C8 H10 O

Formal charge

0

Molecular weight

122.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ethyl phenyl ether
SMILES CACTVS 3.370 CCOc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CCOc1ccccc1
Canonical SMILES CACTVS 3.370 CCOc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1ccccc1

IUPAC InChI

InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3

IUPAC InChI key

DLRJIFUOBPOJNS-UHFFFAOYSA-N
16Q

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-22

Last modified at

2013-10-25

Status

Released

Obsoleted

Not Assigned



16Q : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C9 C C9 N N N 0 3.658 0.043 0.0
2 C8 C C8 N N N 0 2.226 -0.496 -0.002
3 O7 O O7 N N N 0 1.306 0.597 0.001
4 C1 C C1 N Y N 0 -0.018 0.29 -0.001
5 C2 C C2 N Y N 0 -0.423 -1.037 0.002
6 C6 C C6 N Y N 0 -0.967 1.302 0.001
7 C5 C C5 N Y N 0 -2.312 0.986 0.0
8 C4 C C4 N Y N 0 -2.713 -0.337 -0.003
9 C3 C C3 N Y N 0 -1.769 -1.347 0.001
10 H1 H H1 N N N 0 3.817 0.654 -0.888
11 H2 H H2 N N N 0 3.817 0.65 0.891
12 H3 H H3 N N N 0 4.36 -0.791 -0.002
13 H4 H H4 N N N 0 2.067 -1.103 -0.893
14 H5 H H5 N N N 0 2.066 -1.107 0.887
15 H6 H H6 N N N 0 0.314 -1.827 0.004
16 H7 H H7 N N N 0 -0.654 2.336 0.004
17 H8 H H8 N N N 0 -3.051 1.774 0.002
18 H9 H H9 N N N 0 -3.765 -0.581 -0.003
19 H10 H H10 N N N 0 -2.085 -2.38 0.002



16Q : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C2 C C doub 1.38 N Y
2 C3 C4 C C sing 1.38 N Y
3 C2 C1 C C sing 1.39 N Y
4 C4 C5 C C doub 1.38 N Y
5 C1 O7 C O sing 1.36 N N
6 C1 C6 C C doub 1.39 N Y
7 O7 C8 O C sing 1.43 N N
8 C5 C6 C C sing 1.38 N Y
9 C8 C9 C C sing 1.53 N N
10 C9 H1 C H sing 1.09 N N
11 C9 H2 C H sing 1.09 N N
12 C9 H3 C H sing 1.09 N N
13 C8 H4 C H sing 1.09 N N
14 C8 H5 C H sing 1.09 N N
15 C2 H6 C H sing 1.08 N N
16 C6 H7 C H sing 1.08 N N
17 C5 H8 C H sing 1.08 N N
18 C4 H9 C H sing 1.08 N N
19 C3 H10 C H sing 1.08 N N



16Q : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
16Q 4hm6 Open in New Window Bound ligand 1 1