Chemical Components in the PDB

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1EM : Summary

Code

1EM

One-letter code

X

Molecule name

(1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-2-hydroxy-1-[(nonanoyloxy)methyl]ethyl tetradecanoate
OpenEye OEToolkits 1.5.0 [(2S)-1-hydroxy-3-nonanoyloxy-propan-2-yl] tetradecanoate

Formula

C26 H50 O5

Formal charge

0

Molecular weight

442.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(COC(=O)CCCCCCCC)CO)CCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC

IUPAC InChI

InChI=1S/C26H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(29)31-24(22-27)23-30-25(28)20-18-16-10-8-6-4-2/h24,27H,3-23H2,1-2H3/t24-/m0/s1

IUPAC InChI key

IHUWMVGHYXVIRN-DEOSSOPVSA-N
1EM

wwPDB Information

Atom count

81 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



1EM : Atoms of Molecule

Total Number of Atoms: 81
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O11 O O11 N N N 0 6.05 8.263 -4.764
2 C11 C C11 N N N 0 6.198 8.117 -5.97
3 C12 C C12 N N N 0 7.11 7.083 -6.583
4 C13 C C13 N N N 0 8.281 6.724 -5.673
5 C14 C C14 N N N 0 9.196 5.66 -6.289
6 C15 C C15 N N N 0 10.342 5.301 -5.34
7 C16 C C16 N N N 0 11.284 4.23 -5.899
8 C17 C C17 N N N 0 12.415 3.852 -4.941
9 C18 C C18 N N N 0 13.364 2.836 -5.577
10 C19 C C19 N N N 0 14.512 2.485 -4.644
11 O21 O O21 N N N 0 5.542 12.793 -6.903
12 C21 C C21 N N N 0 5.904 12.063 -7.816
13 C22 C C22 N N N 0 7.287 12.058 -8.427
14 C23 C C23 N N N 0 8.391 12.454 -7.445
15 C24 C C24 N N N 0 8.585 11.472 -6.282
16 C25 C C25 N N N 0 9.667 11.888 -5.286
17 C26 C C26 N N N 0 9.782 10.879 -4.14
18 C27 C C27 N N N 0 10.888 11.276 -3.16
19 C28 C C28 N N N 0 11.026 10.25 -2.032
20 C29 C C29 N N N 0 12.11 10.666 -1.035
21 C30 C C30 N N N 0 12.269 9.689 0.134
22 C31 C C31 N N N 0 13.402 10.065 1.091
23 C32 C C32 N N N 0 13.563 9.019 2.197
24 C33 C C33 N N N 0 14.673 9.408 3.173
25 C34 C C34 N N N 0 14.813 8.389 4.292
26 C41 C C41 N N N 0 4.683 9.854 -6.495
27 O41 O O41 N N N 0 5.577 8.842 -6.948
28 C42 C C42 S N N 0 4.069 10.575 -7.69
29 O42 O O42 N N N 0 5.123 11.152 -8.468
30 C43 C C43 N N N 0 3.297 9.614 -8.584
31 O43 O O43 N N N 0 2.725 10.345 -9.664
32 H121 H 1H12 N N N 0 7.474 7.476 -7.539
33 H122 H 2H12 N N N 0 6.516 6.192 -6.819
34 H131 H 1H13 N N N 0 8.864 7.633 -5.484
35 H132 H 2H13 N N N 0 7.913 6.372 -4.702
36 H141 H 1H14 N N N 0 9.606 6.032 -7.235
37 H142 H 2H14 N N N 0 8.61 4.764 -6.517
38 H151 H 1H15 N N N 0 10.934 6.202 -5.136
39 H152 H 2H15 N N N 0 9.936 4.966 -4.378
40 H161 H 1H16 N N N 0 10.707 3.335 -6.163
41 H162 H 2H16 N N N 0 11.718 4.612 -6.832
42 H171 H 1H17 N N N 0 12.001 3.427 -4.02
43 H193 H 3H19 N N N 0 15.179 1.759 -5.12
44 H172 H 2H17 N N N 0 12.976 4.752 -4.66
45 H181 H 1H18 N N N 0 13.771 3.24 -6.511
46 H182 H 2H18 N N N 0 12.814 1.922 -5.831
47 H191 H 1H19 N N N 0 14.14 2.046 -3.713
48 H192 H 2H19 N N N 0 15.1 3.374 -4.394
49 H221 H 1H22 N N N 0 7.263 12.78 -9.252
50 H222 H 2H22 N N N 0 7.501 11.069 -8.848
51 H231 H 1H23 N N N 0 8.229 13.465 -7.053
52 H232 H 2H23 N N N 0 9.337 12.486 -8.001
53 H241 H 1H24 N N N 0 8.846 10.495 -6.707
54 H242 H 2H24 N N N 0 7.632 11.338 -5.755
55 H251 H 1H25 N N N 0 10.632 11.967 -5.801
56 H252 H 2H25 N N N 0 9.433 12.873 -4.868
57 H261 H 1H26 N N N 0 8.825 10.816 -3.609
58 H262 H 2H26 N N N 0 9.993 9.883 -4.547
59 H271 H 1H27 N N N 0 10.665 12.262 -2.734
60 H272 H 2H27 N N N 0 11.84 11.362 -3.696
61 H281 H 1H28 N N N 0 11.272 9.269 -2.456
62 H282 H 2H28 N N N 0 10.062 10.151 -1.52
63 H291 H 1H29 N N N 0 11.893 11.669 -0.649
64 H292 H 2H29 N N N 0 13.072 10.73 -1.559
65 H301 H 1H30 N N N 0 11.324 9.62 0.687
66 H302 H 2H30 N N N 0 12.466 8.692 -0.279
67 H311 H 1H31 N N N 0 14.341 10.156 0.533
68 H312 H 2H31 N N N 0 13.2 11.04 1.549
69 H321 H 1H32 N N N 0 13.793 8.044 1.75
70 H322 H 2H32 N N N 0 12.616 8.911 2.74
71 H331 H 1H33 N N N 0 15.627 9.49 2.64
72 H332 H 2H33 N N N 0 14.458 10.392 3.608
73 H341 H 1H34 N N N 0 15.612 8.686 4.978
74 H342 H 2H34 N N N 0 13.885 8.306 4.867
75 H343 H 3H34 N N N 0 15.059 7.399 3.893
76 H411 H 1H41 N N N 0 3.917 9.376 -5.876
77 H432 H 2H43 N N N 0 3.958 8.849 -9.005
78 H412 H 2H41 N N N 0 5.261 10.544 -5.872
79 H42 H H42 N N N 0 3.427 11.401 -7.366
80 H431 H 1H43 N N N 0 2.481 9.13 -8.036
81 HO43 H HO43 N N N 0 3.46 10.613 -10.237



1EM : Chemical Bonds

Total Number of Bonds: 80
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O11 C11 O C doub 1.22 N N
2 C11 C12 C C sing 1.51 N N
3 C11 O41 C O sing 1.37 N N
4 C12 C13 C C sing 1.53 N N
5 C12 H121 C H sing 1.1 N N
6 C12 H122 C H sing 1.1 N N
7 C13 C14 C C sing 1.53 N N
8 C13 H131 C H sing 1.1 N N
9 C13 H132 C H sing 1.1 N N
10 C14 C15 C C sing 1.53 N N
11 C14 H141 C H sing 1.1 N N
12 C14 H142 C H sing 1.09 N N
13 C15 C16 C C sing 1.53 N N
14 C15 H151 C H sing 1.1 N N
15 C15 H152 C H sing 1.1 N N
16 C16 C17 C C sing 1.53 N N
17 C16 H161 C H sing 1.1 N N
18 C16 H162 C H sing 1.1 N N
19 C17 C18 C C sing 1.53 N N
20 C17 H171 C H sing 1.1 N N
21 C17 H172 C H sing 1.1 N N
22 C18 C19 C C sing 1.52 N N
23 C18 H181 C H sing 1.1 N N
24 C18 H182 C H sing 1.1 N N
25 C19 H191 C H sing 1.09 N N
26 C19 H192 C H sing 1.09 N N
27 C19 H193 C H sing 1.09 N N
28 O21 C21 O C doub 1.22 N N
29 C21 C22 C C sing 1.51 N N
30 C21 O42 C O sing 1.37 N N
31 C22 C23 C C sing 1.53 N N
32 C22 H221 C H sing 1.1 N N
33 C22 H222 C H sing 1.1 N N
34 C23 C24 C C sing 1.53 N N
35 C23 H231 C H sing 1.1 N N
36 C23 H232 C H sing 1.1 N N
37 C24 C25 C C sing 1.53 N N
38 C24 H241 C H sing 1.1 N N
39 C24 H242 C H sing 1.1 N N
40 C25 C26 C C sing 1.53 N N
41 C25 H251 C H sing 1.1 N N
42 C25 H252 C H sing 1.1 N N
43 C26 C27 C C sing 1.53 N N
44 C26 H261 C H sing 1.1 N N
45 C26 H262 C H sing 1.1 N N
46 C27 C28 C C sing 1.53 N N
47 C27 H271 C H sing 1.1 N N
48 C27 H272 C H sing 1.1 N N
49 C28 C29 C C sing 1.53 N N
50 C28 H281 C H sing 1.1 N N
51 C28 H282 C H sing 1.1 N N
52 C29 C30 C C sing 1.53 N N
53 C29 H291 C H sing 1.1 N N
54 C29 H292 C H sing 1.1 N N
55 C30 C31 C C sing 1.53 N N
56 C30 H301 C H sing 1.1 N N
57 C30 H302 C H sing 1.1 N N
58 C31 C32 C C sing 1.53 N N
59 C31 H311 C H sing 1.1 N N
60 C31 H312 C H sing 1.1 N N
61 C32 C33 C C sing 1.53 N N
62 C32 H321 C H sing 1.1 N N
63 C32 H322 C H sing 1.1 N N
64 C33 C34 C C sing 1.52 N N
65 C33 H331 C H sing 1.1 N N
66 C33 H332 C H sing 1.1 N N
67 C34 H341 C H sing 1.09 N N
68 C34 H342 C H sing 1.09 N N
69 C34 H343 C H sing 1.1 N N
70 C41 O41 C O sing 1.42 N N
71 C41 C42 C C sing 1.52 N N
72 C41 H411 C H sing 1.09 N N
73 C41 H412 C H sing 1.09 N N
74 C42 O42 C O sing 1.43 N N
75 C42 C43 C C sing 1.52 N N
76 C42 H42 C H sing 1.1 N N
77 C43 O43 C O sing 1.42 N N
78 C43 H431 C H sing 1.1 N N
79 C43 H432 C H sing 1.1 N N
80 O43 HO43 O H sing 0.97 N N



1EM : Used in PDB Entries

Total Number of PDB Entries: 10
Ligand Code PDB Entry ID Type Total Distinct
1EM 2ih1 Open in New Window Bound ligand 1 1
1EM 2ih3 Open in New Window Bound ligand 1 1
1EM 2p7t Open in New Window Bound ligand 1 1
1EM 5vk6 Open in New Window Bound ligand 1 1
1EM 5vke Open in New Window Bound ligand 1 1
1EM 5vkh Open in New Window Bound ligand 1 1
1EM 6nfu Open in New Window Bound ligand 1 1
1EM 6nfv Open in New Window Bound ligand 1 1
1EM 7m2i Open in New Window Bound ligand 1 1
1EM 7sqw Open in New Window Bound ligand 1 1