Chemical Components in the PDB

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E35 : Summary

Code

E35

One-letter code

X

Molecule name

ethyl 3,5-dihydroxybenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 3,5-dihydroxybenzoate
OpenEye OEToolkits 1.7.6 ethyl 3,5-bis(oxidanyl)benzoate

Formula

C9 H10 O4

Formal charge

0

Molecular weight

182.173 Da

SMILES

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

IUPAC InChI

InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3

IUPAC InChI key

APHYVLPIZUVDTK-UHFFFAOYSA-N
E35

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-13

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



E35 : Atoms of Molecule

Total Number of Atoms: 23
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 4.626 0.964 0.0080
2 C02 C C02 N N N 0 3.674 -0.233 0.0070
3 C04 C C04 N N N 0 1.332 -0.695 -0.0020
4 C06 C C06 N Y N 0 -0.089 -0.287 -0.01
5 C07 C C07 N Y N 0 -1.095 -1.255 -0.012
6 C08 C C08 N Y N 0 -2.424 -0.868 -0.019
7 C10 C C10 N Y N 0 -2.757 0.479 -0.024
8 C11 C C11 N Y N 0 -1.76 1.444 -0.022
9 C13 C C13 N Y N 0 -0.428 1.067 -0.01
10 H1 H H1 N N N 0 4.454 1.566 -0.885
11 H10 H H10 N N N 0 0.347 1.819 -0.0090
12 H2 H H2 N N N 0 4.446 1.571 0.895
13 H3 H H3 N N N 0 5.656 0.609 0.014
14 H4 H H4 N N N 0 3.854 -0.84 -0.88
15 H5 H H5 N N N 0 3.845 -0.835 0.9
16 H6 H H6 N N N 0 -0.836 -2.303 -0.0080
17 H7 H H7 N N N 0 -3.692 -2.078 0.863
18 H8 H H8 N N N 0 -3.795 0.777 -0.033
19 H9 H H9 N N N 0 -2.192 3.146 0.855
20 O03 O O03 N N N 0 2.301 0.24 -0.0010
21 O05 O O05 N N N 0 1.625 -1.874 0.0030
22 O09 O O09 N N N 0 -3.405 -1.809 -0.02
23 O12 O O12 N N N 0 -2.092 2.762 -0.027



E35 : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O12 C11 O C sing 1.36 N N
2 C10 C11 C C doub 1.39 N Y
3 C10 C08 C C sing 1.39 N Y
4 C11 C13 C C sing 1.38 N Y
5 O09 C08 O C sing 1.36 N N
6 C08 C07 C C doub 1.38 N Y
7 C13 C06 C C doub 1.4 N Y
8 C07 C06 C C sing 1.4 N Y
9 C06 C04 C C sing 1.48 N N
10 C04 O05 C O doub 1.21 N N
11 C04 O03 C O sing 1.35 N N
12 C01 C02 C C sing 1.53 N N
13 O03 C02 O C sing 1.45 N N
14 C01 H1 C H sing 1.09 N N
15 C01 H2 C H sing 1.09 N N
16 C01 H3 C H sing 1.09 N N
17 C02 H4 C H sing 1.09 N N
18 C02 H5 C H sing 1.09 N N
19 C07 H6 C H sing 1.08 N N
20 O09 H7 O H sing 0.97 N N
21 C10 H8 C H sing 1.08 N N
22 O12 H9 O H sing 0.97 N N
23 C13 H10 C H sing 1.08 N N



E35 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E35 4j0j Open in New Window Bound ligand 2 1