Chemical Components in the PDB

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EGR : Summary

Code

EGR

One-letter code

X

Molecule name

ethyl 3,4,5-trihydroxybenzoate

Synonyms

ethyl gallate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 3,4,5-trihydroxybenzoate
OpenEye OEToolkits 1.7.6 ethyl 3,4,5-tris(oxidanyl)benzoate

Formula

C9 H10 O5

Formal charge

0

Molecular weight

198.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)c1cc(O)c(O)c(O)c1
SMILES CACTVS 3.370 CCOC(=O)c1cc(O)c(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cc(c(c(c1)O)O)O
Canonical SMILES CACTVS 3.370 CCOC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cc(c(c(c1)O)O)O

IUPAC InChI

InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3

IUPAC InChI key

VFPFQHQNJCMNBZ-UHFFFAOYSA-N
EGR

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-14

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



EGR : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N N N 0 4.906 1.135 0.011
2 C02 C C02 N N N 0 4.013 -0.107 0.01
3 C04 C C04 N N N 0 1.696 -0.683 -0.0010
4 C06 C C06 N Y N 0 0.26 -0.345 -0.011
5 C07 C C07 N Y N 0 -0.699 -1.362 -0.013
6 C08 C C08 N Y N 0 -2.043 -1.043 -0.022
7 C10 C C10 N Y N 0 -2.443 0.291 -0.03
8 C12 C C12 N Y N 0 -1.49 1.307 -0.027
9 C14 C C14 N Y N 0 -0.144 0.993 -0.013
10 H1 H H1 N N N 0 5.952 0.83 0.018
11 H10 H H10 N N N 0 0.594 1.781 -0.011
12 H2 H H2 N N N 0 4.706 1.726 -0.882
13 H3 H H3 N N N 0 4.695 1.733 0.897
14 H4 H H4 N N N 0 4.223 -0.706 -0.876
15 H5 H H5 N N N 0 4.213 -0.699 0.904
16 H6 H H6 N N N 0 -0.389 -2.397 -0.0080
17 H7 H H7 N N N 0 -3.252 -2.314 0.859
18 H8 H H8 N N N 0 -4.154 0.696 0.842
19 H9 H H9 N N N 0 -2.004 2.987 0.848
20 O03 O O03 N N N 0 2.619 0.299 0.0010
21 O05 O O05 N N N 0 2.046 -1.846 0.0050
22 O09 O O09 N N N 0 -2.977 -2.032 -0.024
23 O11 O O11 N N N 0 -3.766 0.603 -0.039
24 O13 O O13 N N N 0 -1.884 2.608 -0.034



EGR : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O11 C10 O C sing 1.36 N N
2 O09 C08 O C sing 1.36 N N
3 C10 C08 C C doub 1.39 N Y
4 C10 C12 C C sing 1.39 N Y
5 C08 C07 C C sing 1.38 N Y
6 O13 C12 O C sing 1.36 N N
7 C12 C14 C C doub 1.38 N Y
8 C07 C06 C C doub 1.4 N Y
9 C14 C06 C C sing 1.4 N Y
10 C06 C04 C C sing 1.48 N N
11 C04 O05 C O doub 1.21 N N
12 C04 O03 C O sing 1.35 N N
13 C01 C02 C C sing 1.53 N N
14 O03 C02 O C sing 1.45 N N
15 C01 H1 C H sing 1.09 N N
16 C01 H2 C H sing 1.09 N N
17 C01 H3 C H sing 1.09 N N
18 C02 H4 C H sing 1.09 N N
19 C02 H5 C H sing 1.09 N N
20 C07 H6 C H sing 1.08 N N
21 O09 H7 O H sing 0.97 N N
22 O11 H8 O H sing 0.97 N N
23 O13 H9 O H sing 0.97 N N
24 C14 H10 C H sing 1.08 N N



EGR : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
EGR 4j0k Open in New Window Bound ligand 2 1
EGR 4jui Open in New Window Bound ligand 2 1