Chemical Components in the PDB

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06Y : Summary

Code

06Y

One-letter code

X

Molecule name

2-phenoxyethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 phenoxyacetic acid
OpenEye OEToolkits 1.7.2 2-phenoxyethanoic acid

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)COc1ccccc1
SMILES CACTVS 3.370 OC(=O)COc1ccccc1
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)OCC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)COc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)OCC(=O)O

IUPAC InChI

InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

IUPAC InChI key

LCPDWSOZIOUXRV-UHFFFAOYSA-N

Is part of

076
06Y

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-19

Last modified at

2012-08-10

Status

Released

Obsoleted

Not Assigned



06Y : 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 C1 C C1 N N N 0 2.786 -0.018 0.0020
2 C2 C C2 N N N 0 1.372 -0.54 0.0020
3 C3 C C3 N Y N 0 -0.867 0.259 0.0010
4 C4 C C4 N Y N 0 -1.809 1.276 -0.0010
5 C5 C C5 N Y N 0 -3.156 0.969 -0.0010
6 C6 C C6 N Y N 0 -3.565 -0.352 0.0010
7 C7 C C7 N Y N 0 -2.628 -1.368 0.0030
8 C8 C C8 N Y N 0 -1.28 -1.066 -0.0040
9 H30 H H30 N N N 0 1.21 -1.149 -0.887
10 H31 H H31 N N N 0 1.209 -1.147 0.893
11 H32 H H32 N N N 0 -1.491 2.308 -0.0020
12 H33 H H33 N N N 0 -3.891 1.761 -0.0020
13 H34 H H34 N N N 0 -4.619 -0.59 0.0010
14 H35 H H35 N N N 0 -2.95 -2.399 0.0
15 H36 H H36 N N N 0 -0.548 -1.86 -0.0020
16 HXT H HXT N N Y 0 4.707 -0.494 -0.0020
17 O1 O O1 N N N 0 2.99 1.173 0.0
18 O2 O O2 N N N 0 0.459 0.558 0.0010
19 OXT O OXT N N Y 0 3.818 -0.876 -0.0020



06Y : 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 C7 C8 C C doub 1.38 N Y
2 C7 C6 C C sing 1.38 N Y
3 C8 C3 C C sing 1.39 N Y
4 C6 C5 C C doub 1.38 N Y
5 C3 O2 C O sing 1.36 N N
6 C3 C4 C C doub 1.39 N Y
7 O2 C2 O C sing 1.43 N N
8 C5 C4 C C sing 1.38 N Y
9 C1 C2 C C sing 1.51 N N
10 C1 O1 C O doub 1.21 N N
11 C2 H30 C H sing 1.09 N N
12 C2 H31 C H sing 1.09 N N
13 C4 H32 C H sing 1.08 N N
14 C5 H33 C H sing 1.08 N N
15 C6 H34 C H sing 1.08 N N
16 C7 H35 C H sing 1.08 N N
17 C8 H36 C H sing 1.08 N N
18 C1 OXT C O sing 1.34 N N
19 OXT HXT O H sing 0.97 N N



06Y : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
06Y 3tof Open in New Window Sub-component 1 1