Chemical Components in the PDB

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ME2 : Summary

Code

ME2

One-letter code

X

Molecule name

1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-ethoxy-2-(2-methoxyethoxy)ethane
OpenEye OEToolkits 1.5.0 1-ethoxy-2-(2-methoxyethoxy)ethane

Formula

C7 H16 O3

Formal charge

0

Molecular weight

148.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CCOCCOCC)C
SMILES CACTVS 3.341 CCOCCOCCOC
SMILES OpenEye OEToolkits 1.5.0 CCOCCOCCOC
Canonical SMILES CACTVS 3.341 CCOCCOCCOC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOCCOCCOC

IUPAC InChI

InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3

IUPAC InChI key

CNJRPYFBORAQAU-UHFFFAOYSA-N
ME2

wwPDB Information

Atom count

26 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



ME2 : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C7 N N N 0 -1.592 -0.509 4.089
2 C6 C C6 N N N 0 -0.503 0.385 3.494
3 O3 O O3 N N N 0 -0.009 -0.202 2.289
4 C5 C C5 N N N 0 0.999 0.675 1.785
5 C4 C C4 N N N 0 1.572 0.101 0.487
6 O2 O O2 N N N 0 0.527 -0.027 -0.478
7 C3 C C3 N N N 0 1.123 -0.565 -1.661
8 C2 C C2 N N N 0 0.052 -0.73 -2.741
9 O1 O O1 N N N 0 -0.526 0.542 -3.036
10 C1 C C1 N N N 0 -1.513 0.323 -4.046
11 H71 H 1H7 N N N 0 -1.969 -0.061 5.008
12 H72 H 2H7 N N N 0 -2.408 -0.612 3.373
13 H73 H 3H7 N N N 0 -1.175 -1.492 4.308
14 H61 H 1H6 N N N 0 -0.92 1.368 3.275
15 H62 H 2H6 N N N 0 0.312 0.487 4.209
16 H51 H 1H5 N N N 0 0.563 1.654 1.587
17 H52 H 2H5 N N N 0 1.796 0.774 2.522
18 H41 H 1H4 N N N 0 2.341 0.771 0.103
19 H42 H 2H4 N N N 0 2.008 -0.877 0.684
20 H31 H 1H3 N N N 0 1.898 0.112 -2.018
21 H32 H 2H3 N N N 0 1.564 -1.536 -1.436
22 H21 H 1H2 N N N 0 0.506 -1.14 -3.643
23 H22 H 2H2 N N N 0 -0.722 -1.408 -2.384
24 H11 H 1H1 N N N 0 -1.985 1.271 -4.305
25 H12 H 2H1 N N N 0 -1.039 -0.1 -4.931
26 H13 H 3H1 N N N 0 -2.268 -0.368 -3.672



ME2 : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C6 C C sing 1.53 N N
2 C7 H71 C H sing 1.09 N N
3 C7 H72 C H sing 1.09 N N
4 C7 H73 C H sing 1.09 N N
5 C6 O3 C O sing 1.43 N N
6 C6 H61 C H sing 1.09 N N
7 C6 H62 C H sing 1.09 N N
8 O3 C5 O C sing 1.43 N N
9 C5 C4 C C sing 1.53 N N
10 C5 H51 C H sing 1.09 N N
11 C5 H52 C H sing 1.09 N N
12 C4 O2 C O sing 1.43 N N
13 C4 H41 C H sing 1.09 N N
14 C4 H42 C H sing 1.09 N N
15 O2 C3 O C sing 1.43 N N
16 C3 C2 C C sing 1.53 N N
17 C3 H31 C H sing 1.09 N N
18 C3 H32 C H sing 1.09 N N
19 C2 O1 C O sing 1.43 N N
20 C2 H21 C H sing 1.09 N N
21 C2 H22 C H sing 1.09 N N
22 O1 C1 O C sing 1.43 N N
23 C1 H11 C H sing 1.09 N N
24 C1 H12 C H sing 1.09 N N
25 C1 H13 C H sing 1.09 N N



ME2 : Used in PDB Entries

Total Number of PDB Entries: 12
Ligand Code PDB Entry ID Type Total Distinct
ME2 1pjx Open in New Window Bound ligand 1 1
ME2 2y2v Open in New Window Bound ligand 2 1
ME2 3o4p Open in New Window Bound ligand 1 1
ME2 4fru Open in New Window Bound ligand 1 1
ME2 4frv Open in New Window Bound ligand 1 1
ME2 4ime Open in New Window Bound ligand 7 1
ME2 4imf Open in New Window Bound ligand 3 1
ME2 4img Open in New Window Bound ligand 8 1
ME2 5nq8 Open in New Window Bound ligand 2 1
ME2 5vfm Open in New Window Bound ligand 2 1
ME2 5vfn Open in New Window Bound ligand 2 1
ME2 6sx7 Open in New Window Bound ligand 1 1