Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PE4 : Summary

Code

PE4

One-letter code

X

Molecule name

2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL

Synonyms

POLYETHYLENE GLYCOL PEG4000

Systematic names

ProgramVersionName
ACDLabs 10.04 3,6,9,12,15,18,21-heptaoxatricosan-1-ol
OpenEye OEToolkits 1.5.0 2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Formula

C16 H34 O8

Formal charge

0

Molecular weight

354.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CCOCCO)CCOCCOCCOCCOCCOCC
SMILES CACTVS 3.341 CCOCCOCCOCCOCCOCCOCCOCCO
SMILES OpenEye OEToolkits 1.5.0 CCOCCOCCOCCOCCOCCOCCOCCO
Canonical SMILES CACTVS 3.341 CCOCCOCCOCCOCCOCCOCCOCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOCCOCCOCCOCCOCCOCCOCCO

IUPAC InChI

InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3

IUPAC InChI key

PJWQOENWHPEPKI-UHFFFAOYSA-N
PE4

wwPDB Information

Atom count

58 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



PE4 : Atoms of Molecule

Total Number of Atoms: 58
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 0.87 -0.455 -9.774
2 C1 C C1 N N N 0 1.398 0.643 -9.029
3 C2 C C2 N N N 0 0.292 1.252 -8.165
4 O2 O O2 N N N 0 -0.207 0.261 -7.264
5 C3 C C3 N N N 0 -1.232 0.888 -6.489
6 C4 C C4 N N N 0 -1.812 -0.123 -5.498
7 O3 O O3 N N N 0 -0.776 -0.589 -4.631
8 C5 C C5 N N N 0 -1.378 -1.525 -3.735
9 C6 C C6 N N N 0 -0.317 -2.065 -2.774
10 O4 O O4 N N N 0 0.243 -0.983 -2.027
11 C7 C C7 N N N 0 1.222 -1.549 -1.152
12 C8 C C8 N N N 0 1.864 -0.438 -0.319
13 O5 O O5 N N N 0 0.858 0.219 0.452
14 C9 C C9 N N N 0 1.517 1.24 1.204
15 C10 C C10 N N N 0 0.491 1.988 2.058
16 O6 O O6 N N N 0 -0.141 1.071 2.953
17 C11 C C11 N N N 0 -1.083 1.825 3.719
18 C12 C C12 N N N 0 -1.8 0.898 4.702
19 O7 O O7 N N N 0 -0.842 0.301 5.579
20 C13 C C13 N N N 0 -1.57 -0.548 6.468
21 C14 C C14 N N N 0 -0.597 -1.221 7.439
22 O8 O O8 N N N 0 0.091 -0.221 8.193
23 C15 C C15 N N N 0 0.979 -0.909 9.076
24 C16 C C16 N N N 0 1.752 0.108 9.917
25 H21 H 1H2 N N N 0 -0.517 1.602 -8.805
26 HO1 H HO1 N N N 0 1.597 -0.809 -10.304
27 H11 H 1H1 N N N 0 1.779 1.398 -9.716
28 H12 H 2H1 N N N 0 2.207 0.292 -8.389
29 H22 H 2H2 N N N 0 0.694 2.09 -7.596
30 H31 H 1H3 N N N 0 -2.022 1.243 -7.15
31 H32 H 2H3 N N N 0 -0.809 1.73 -5.942
32 H41 H 1H4 N N N 0 -2.234 -0.966 -6.045
33 H42 H 2H4 N N N 0 -2.593 0.354 -4.907
34 H51 H 1H5 N N N 0 -1.806 -2.35 -4.304
35 H52 H 2H5 N N N 0 -2.165 -1.03 -3.166
36 H61 H 1H6 N N N 0 0.469 -2.561 -3.342
37 H62 H 2H6 N N N 0 -0.776 -2.779 -2.09
38 H71 H 1H7 N N N 0 1.989 -2.051 -1.742
39 H72 H 2H7 N N N 0 0.743 -2.27 -0.489
40 H81 H 1H8 N N N 0 2.343 0.282 -0.982
41 H82 H 2H8 N N N 0 2.61 -0.869 0.347
42 H91 H 1H9 N N N 0 2.0 1.94 0.522
43 H92 H 2H9 N N N 0 2.268 0.788 1.852
44 H101 H 1H10 N N N 0 -0.259 2.441 1.411
45 H102 H 2H10 N N N 0 0.993 2.767 2.632
46 H111 H 1H11 N N N 0 -1.814 2.28 3.05
47 H112 H 2H11 N N N 0 -0.561 2.606 4.271
48 H121 H 1H12 N N N 0 -2.323 0.117 4.15
49 H122 H 2H12 N N N 0 -2.519 1.473 5.286
50 H131 H 1H13 N N N 0 -2.095 -1.31 5.893
51 H132 H 2H13 N N N 0 -2.291 0.045 7.029
52 H141 H 1H14 N N N 0 0.123 -1.815 6.878
53 H142 H 2H14 N N N 0 -1.152 -1.869 8.117
54 H151 H 1H15 N N N 0 1.68 -1.507 8.494
55 H152 H 2H15 N N N 0 0.404 -1.562 9.734
56 H161 H 1H16 N N N 0 2.429 -0.416 10.591
57 H162 H 2H16 N N N 0 2.327 0.76 9.259
58 H163 H 3H16 N N N 0 1.05 0.706 10.499



PE4 : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.43 N N
2 O1 HO1 O H sing 0.97 N N
3 C1 C2 C C sing 1.53 N N
4 C1 H11 C H sing 1.09 N N
5 C1 H12 C H sing 1.09 N N
6 C2 O2 C O sing 1.43 N N
7 C2 H21 C H sing 1.09 N N
8 C2 H22 C H sing 1.09 N N
9 O2 C3 O C sing 1.43 N N
10 C3 C4 C C sing 1.53 N N
11 C3 H31 C H sing 1.09 N N
12 C3 H32 C H sing 1.09 N N
13 C4 O3 C O sing 1.43 N N
14 C4 H41 C H sing 1.09 N N
15 C4 H42 C H sing 1.09 N N
16 O3 C5 O C sing 1.43 N N
17 C5 C6 C C sing 1.53 N N
18 C5 H51 C H sing 1.09 N N
19 C5 H52 C H sing 1.09 N N
20 C6 O4 C O sing 1.43 N N
21 C6 H61 C H sing 1.09 N N
22 C6 H62 C H sing 1.09 N N
23 O4 C7 O C sing 1.43 N N
24 C7 C8 C C sing 1.53 N N
25 C7 H71 C H sing 1.09 N N
26 C7 H72 C H sing 1.09 N N
27 C8 O5 C O sing 1.43 N N
28 C8 H81 C H sing 1.09 N N
29 C8 H82 C H sing 1.09 N N
30 O5 C9 O C sing 1.43 N N
31 C9 C10 C C sing 1.53 N N
32 C9 H91 C H sing 1.09 N N
33 C9 H92 C H sing 1.09 N N
34 C10 O6 C O sing 1.43 N N
35 C10 H101 C H sing 1.09 N N
36 C10 H102 C H sing 1.09 N N
37 O6 C11 O C sing 1.43 N N
38 C11 C12 C C sing 1.53 N N
39 C11 H111 C H sing 1.09 N N
40 C11 H112 C H sing 1.09 N N
41 C12 O7 C O sing 1.43 N N
42 C12 H121 C H sing 1.09 N N
43 C12 H122 C H sing 1.09 N N
44 O7 C13 O C sing 1.43 N N
45 C13 C14 C C sing 1.53 N N
46 C13 H131 C H sing 1.09 N N
47 C13 H132 C H sing 1.09 N N
48 C14 O8 C O sing 1.43 N N
49 C14 H141 C H sing 1.09 N N
50 C14 H142 C H sing 1.09 N N
51 O8 C15 O C sing 1.43 N N
52 C15 C16 C C sing 1.53 N N
53 C15 H151 C H sing 1.09 N N
54 C15 H152 C H sing 1.09 N N
55 C16 H161 C H sing 1.09 N N
56 C16 H162 C H sing 1.09 N N
57 C16 H163 C H sing 1.09 N N



PE4 : Used in PDB Entries

Total Number of PDB Entries: 160
Ligand Code PDB Entry ID Type Total Distinct
PE4 1q74 Open in New Window Bound ligand 1 1
PE4 1zb8 Open in New Window Bound ligand 2 1
PE4 1zb9 Open in New Window Bound ligand 2 1
PE4 2c12 Open in New Window Bound ligand 2 1
PE4 2fhj Open in New Window Bound ligand 3 1
PE4 2g80 Open in New Window Bound ligand 1 1
PE4 2gm7 Open in New Window Bound ligand 3 1
PE4 2gou Open in New Window Bound ligand 1 1
PE4 2hbo Open in New Window Bound ligand 1 1
PE4 2itk Open in New Window Bound ligand 1 1
PE4 2py8 Open in New Window Bound ligand 3 1
PE4 2vfx Open in New Window Bound ligand 3 1
PE4 2whr Open in New Window Bound ligand 1 1
PE4 2x6u Open in New Window Bound ligand 1 1
PE4 2x6v Open in New Window Bound ligand 1 1
PE4 2xc1 Open in New Window Bound ligand 4 1
PE4 2xkn Open in New Window Bound ligand 4 1
PE4 2xkw Open in New Window Bound ligand 1 1
PE4 2yll Open in New Window Bound ligand 1 1
PE4 2yok Open in New Window Bound ligand 1 1
PE4 2zrc Open in New Window Bound ligand 1 1
PE4 2zrj Open in New Window Bound ligand 1 1
PE4 3cxi Open in New Window Bound ligand 1 1
PE4 3cyl Open in New Window Bound ligand 1 1
PE4 3d0r Open in New Window Bound ligand 1 1
PE4 3ebw Open in New Window Bound ligand 2 1
PE4 3fr8 Open in New Window Bound ligand 1 1
PE4 3g0t Open in New Window Bound ligand 2 1
PE4 3ga8 Open in New Window Bound ligand 1 1
PE4 3gk6 Open in New Window Bound ligand 1 1
PE4 3ib4 Open in New Window Bound ligand 1 1
PE4 3ipo Open in New Window Bound ligand 1 1
PE4 3iq3 Open in New Window Bound ligand 3 1
PE4 3k1j Open in New Window Bound ligand 1 1
PE4 3l0a Open in New Window Bound ligand 1 1
PE4 3mqg Open in New Window Bound ligand 1 1
PE4 3mqh Open in New Window Bound ligand 1 1
PE4 3mz2 Open in New Window Bound ligand 1 1
PE4 3na4 Open in New Window Bound ligand 1 1
PE4 3nfi Open in New Window Bound ligand 1 1
PE4 3o1i Open in New Window Bound ligand 1 1
PE4 3odk Open in New Window Bound ligand 1 1
PE4 3oob Open in New Window Bound ligand 3 1
PE4 3pfc Open in New Window Bound ligand 1 1
PE4 3t0r Open in New Window Bound ligand 1 1
PE4 3tcz Open in New Window Bound ligand 1 1
PE4 3tdb Open in New Window Bound ligand 1 1
PE4 3ul6 Open in New Window Bound ligand 1 1
PE4 3up9 Open in New Window Bound ligand 1 1
PE4 3v4c Open in New Window Bound ligand 1 1
PE4 3vis Open in New Window Bound ligand 1 1
PE4 3zlt Open in New Window Bound ligand 1 1
PE4 3zlv Open in New Window Bound ligand 1 1
PE4 4a23 Open in New Window Bound ligand 1 1
PE4 4a9z Open in New Window Bound ligand 1 1
PE4 4aph Open in New Window Bound ligand 1 1
PE4 4apj Open in New Window Bound ligand 3 1
PE4 4aws Open in New Window Bound ligand 1 1
PE4 4awt Open in New Window Bound ligand 1 1
PE4 4awu Open in New Window Bound ligand 1 1
PE4 4ayr Open in New Window Bound ligand 5 1
PE4 4az5 Open in New Window Bound ligand 1 1
PE4 4b4o Open in New Window Bound ligand 8 1
PE4 4bg6 Open in New Window Bound ligand 3 1
PE4 4bzr Open in New Window Bound ligand 1 1
PE4 4bzs Open in New Window Bound ligand 1 1
PE4 4c2n Open in New Window Bound ligand 1 1
PE4 4c2o Open in New Window Bound ligand 1 1
PE4 4c2q Open in New Window Bound ligand 1 1
PE4 4c2r Open in New Window Bound ligand 1 1
PE4 4caz Open in New Window Bound ligand 2 1
PE4 4cbb Open in New Window Bound ligand 8 1
PE4 4cc3 Open in New Window Bound ligand 1 1
PE4 4cc4 Open in New Window Bound ligand 1 1
PE4 4coo Open in New Window Bound ligand 1 1
PE4 4e0k Open in New Window Bound ligand 2 1
PE4 4esn Open in New Window Bound ligand 1 1
PE4 4etj Open in New Window Bound ligand 1 1
PE4 4ewl Open in New Window Bound ligand 2 1
PE4 4f8b Open in New Window Bound ligand 1 1
PE4 4f9z Open in New Window Bound ligand 1 1
PE4 4fgc Open in New Window Bound ligand 1 1
PE4 4gdn Open in New Window Bound ligand 1 1
PE4 4gq4 Open in New Window Bound ligand 2 1
PE4 4h41 Open in New Window Bound ligand 2 1
PE4 4hs9 Open in New Window Bound ligand 1 1
PE4 4js0 Open in New Window Bound ligand 3 1
PE4 4jyg Open in New Window Bound ligand 1 1
PE4 4k06 Open in New Window Bound ligand 1 1
PE4 4kac Open in New Window Bound ligand 1 1
PE4 4kf3 Open in New Window Bound ligand 4 1
PE4 4kr5 Open in New Window Bound ligand 1 1
PE4 4ktr Open in New Window Bound ligand 1 1
PE4 4l1j Open in New Window Bound ligand 1 1
PE4 4mhw Open in New Window Bound ligand 1 1
PE4 4n18 Open in New Window Bound ligand 1 1
PE4 4nae Open in New Window Bound ligand 2 1
PE4 4nty Open in New Window Bound ligand 1 1
PE4 4opm Open in New Window Bound ligand 9 1
PE4 4ptv Open in New Window Bound ligand 2 1
PE4 4qib Open in New Window Bound ligand 1 1
PE4 4uoj Open in New Window Bound ligand 2 1
PE4 4wbt Open in New Window Bound ligand 1 1
PE4 4y95 Open in New Window Bound ligand 2 1
PE4 4yu7 Open in New Window Bound ligand 3 1
PE4 4yv5 Open in New Window Bound ligand 1 1
PE4 4yz7 Open in New Window Bound ligand 1 1
PE4 4zbo Open in New Window Bound ligand 1 1
PE4 4zbt Open in New Window Bound ligand 2 1
PE4 4zlr Open in New Window Bound ligand 1 1
PE4 5dqp Open in New Window Bound ligand 1 1
PE4 5fum Open in New Window Bound ligand 1 1
PE4 5i2m Open in New Window Bound ligand 5 1
PE4 5o4h Open in New Window Bound ligand 4 1
PE4 5o4j Open in New Window Bound ligand 3 1
PE4 5o8y Open in New Window Bound ligand 2 1
PE4 5ov9 Open in New Window Bound ligand 1 1
PE4 5ttz Open in New Window Bound ligand 1 1
PE4 5uy9 Open in New Window Bound ligand 1 1
PE4 5v8c Open in New Window Bound ligand 1 1
PE4 5wpk Open in New Window Bound ligand 2 1
PE4 5xy9 Open in New Window Bound ligand 1 1
PE4 5yjw Open in New Window Bound ligand 1 1
PE4 5zw9 Open in New Window Bound ligand 1 1
PE4 6b80 Open in New Window Bound ligand 1 1
PE4 6bcy Open in New Window Bound ligand 1 1
PE4 6bqt Open in New Window Bound ligand 1 1
PE4 6ce2 Open in New Window Bound ligand 2 1
PE4 6frn Open in New Window Bound ligand 6 1
PE4 6i44 Open in New Window Bound ligand 1 1
PE4 6i7s Open in New Window Bound ligand 1 1
PE4 6ib8 Open in New Window Bound ligand 2 1
PE4 6jyz Open in New Window Bound ligand 1 1
PE4 6k54 Open in New Window Bound ligand 1 1
PE4 6sx0 Open in New Window Bound ligand 5 1
PE4 6td2 Open in New Window Bound ligand 1 1
PE4 6whk Open in New Window Bound ligand 1 1
PE4 6y4l Open in New Window Bound ligand 1 1
PE4 6ytt Open in New Window Bound ligand 2 1
PE4 7ehr Open in New Window Bound ligand 1 1
PE4 7eps Open in New Window Bound ligand 2 1
PE4 7lye Open in New Window Bound ligand 1 1
PE4 7nq0 Open in New Window Bound ligand 1 1
PE4 7nq5 Open in New Window Bound ligand 1 1
PE4 7oe4 Open in New Window Bound ligand 1 1
PE4 7oep Open in New Window Bound ligand 1 1
PE4 7oes Open in New Window Bound ligand 1 1
PE4 7oet Open in New Window Bound ligand 1 1
PE4 7oxh Open in New Window Bound ligand 3 1
PE4 7pgb Open in New Window Bound ligand 1 1
PE4 7pgh Open in New Window Bound ligand 9 1
PE4 7qox Open in New Window Bound ligand 2 1
PE4 7qrf Open in New Window Bound ligand 1 1
PE4 7r2m Open in New Window Bound ligand 1 1
PE4 7t6c Open in New Window Bound ligand 1 1
PE4 7tpm Open in New Window Bound ligand 1 1
PE4 7xmw Open in New Window Bound ligand 2 1
PE4 8b5i Open in New Window Bound ligand 1 1
PE4 8b5j Open in New Window Bound ligand 1 1
PE4 8gne Open in New Window Bound ligand 1 1