Chemical Components in the PDB

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EL6 : Summary

Code

EL6

One-letter code

X

Molecule name

[(2S)-2-octadecanoyloxypropyl] octadecanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S})-2-octadecanoyloxypropyl] octadecanoate

Formula

C39 H76 O4

Formal charge

0

Molecular weight

609.018 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C39H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1

IUPAC InChI key

JEMDXOYRWHZUCG-QNGWXLTQSA-N
EL6

wwPDB Information

Atom count

119 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-10

Last modified at

2020-10-30

Status

Released

Obsoleted

Not Assigned



EL6 : Atoms of Molecule

Total Number of Atoms: 119
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 0.475 -5.422 1.517
2 C2 C C2 S N N 0 0.699 -4.957 0.077
3 C3 C C3 N N N 0 -0.651 -4.808 -0.627
4 O31 O O1 N N N 0 -1.503 -3.919 0.142
5 O32 O O2 N N N 0 -3.085 -4.2 -1.376
6 C31 C C4 N N N 0 -2.732 -3.682 -0.343
7 C32 C C5 N N N 0 -3.672 -2.769 0.402
8 C33 C C6 N N N 0 -4.996 -2.67 -0.359
9 C34 C C7 N N N 0 -5.951 -1.743 0.396
10 C35 C C8 N N N 0 -7.274 -1.644 -0.365
11 C36 C C9 N N N 0 -8.229 -0.718 0.39
12 C37 C C10 N N N 0 -9.552 -0.619 -0.371
13 C38 C C11 N N N 0 -10.507 0.308 0.385
14 C39 C C12 N N N 0 -11.831 0.407 -0.376
15 C3A C C13 N N N 0 -12.785 1.334 0.379
16 C3B C C14 N N N 0 -14.109 1.433 -0.382
17 C3C C C15 N N N 0 -15.064 2.359 0.373
18 C3D C C16 N N N 0 -16.387 2.458 -0.388
19 C3E C C17 N N N 0 -17.342 3.385 0.368
20 C3F C C18 N N N 0 -18.666 3.484 -0.393
21 C3G C C19 N N N 0 -19.62 4.411 0.362
22 C3H C C20 N N N 0 -20.944 4.51 -0.399
23 C3I C C21 N N N 0 -21.898 5.436 0.357
24 O21 O O3 N N N 0 1.385 -3.677 0.083
25 O22 O O4 N N N 0 3.309 -4.764 0.049
26 C21 C C22 N N N 0 2.727 -3.705 0.067
27 C22 C C23 N N N 0 3.508 -2.416 0.072
28 C23 C C24 N N N 0 5.006 -2.727 0.051
29 C24 C C25 N N N 0 5.798 -1.419 0.055
30 C25 C C26 N N N 0 7.296 -1.73 0.035
31 C26 C C27 N N N 0 8.089 -0.421 0.039
32 C27 C C28 N N N 0 9.587 -0.732 0.019
33 C28 C C29 N N N 0 10.379 0.577 0.023
34 C29 C C30 N N N 0 11.877 0.266 0.003
35 C2A C C31 N N N 0 12.67 1.574 0.007
36 C2B C C32 N N N 0 14.168 1.264 -0.013
37 C2C C C33 N N N 0 14.96 2.572 -0.009
38 C2D C C34 N N N 0 16.458 2.261 -0.029
39 C2E C C35 N N N 0 17.251 3.57 -0.025
40 C2F C C36 N N N 0 18.749 3.259 -0.045
41 C2G C C37 N N N 0 19.542 4.568 -0.041
42 C2H C C38 N N N 0 21.039 4.257 -0.061
43 C2I C C39 N N N 0 21.832 5.565 -0.057
44 H1 H H1 N N N 0 -0.132 -4.687 2.046
45 H2 H H2 N N N 0 -0.041 -6.382 1.513
46 H3 H H3 N N N 0 1.436 -5.528 2.019
47 H4 H H4 N N N 0 1.305 -5.692 -0.452
48 H5 H H5 N N N 0 -0.498 -4.393 -1.623
49 H6 H H6 N N N 0 -1.127 -5.786 -0.71
50 H7 H H7 N N N 0 -3.856 -3.171 1.398
51 H11 H H11 N N N 0 -6.134 -2.145 1.393
52 H8 H H8 N N N 0 -3.227 -1.778 0.485
53 H9 H H9 N N N 0 -4.813 -2.269 -1.356
54 H10 H H10 N N N 0 -5.442 -3.661 -0.443
55 H12 H H12 N N N 0 -5.505 -0.752 0.48
56 H13 H H13 N N N 0 -7.091 -1.243 -1.362
57 H14 H H14 N N N 0 -7.72 -2.635 -0.449
58 H15 H H15 N N N 0 -8.412 -1.119 1.387
59 H16 H H16 N N N 0 -7.783 0.273 0.474
60 H17 H H17 N N N 0 -9.369 -0.217 -1.367
61 H18 H H18 N N N 0 -9.998 -1.61 -0.454
62 H19 H H19 N N N 0 -10.69 -0.094 1.382
63 H20 H H20 N N N 0 -10.061 1.299 0.468
64 H21 H H21 N N N 0 -11.648 0.808 -1.373
65 H22 H H22 N N N 0 -12.277 -0.584 -0.46
66 H23 H H23 N N N 0 -12.969 0.932 1.376
67 H24 H H24 N N N 0 -12.34 2.325 0.463
68 H25 H H25 N N N 0 -13.926 1.834 -1.379
69 H26 H H26 N N N 0 -14.555 0.442 -0.466
70 H27 H H27 N N N 0 -15.247 1.958 1.37
71 H28 H H28 N N N 0 -14.618 3.35 0.457
72 H29 H H29 N N N 0 -16.204 2.86 -1.384
73 H30 H H30 N N N 0 -16.833 1.467 -0.471
74 H31 H H31 N N N 0 -17.525 2.984 1.365
75 H32 H H32 N N N 0 -16.896 4.376 0.452
76 H33 H H33 N N N 0 -18.482 3.885 -1.39
77 H34 H H34 N N N 0 -19.111 2.493 -0.477
78 H35 H H35 N N N 0 -19.803 4.009 1.359
79 H36 H H36 N N N 0 -19.174 5.402 0.446
80 H37 H H37 N N N 0 -20.76 4.911 -1.395
81 H38 H H38 N N N 0 -21.39 3.519 -0.483
82 H39 H H39 N N N 0 -22.841 5.507 -0.185
83 H43 H H43 N N N 0 3.267 -1.849 0.97
84 H40 H H40 N N N 0 -22.082 5.035 1.353
85 H41 H H41 N N N 0 -21.452 6.427 0.44
86 H42 H H42 N N N 0 3.246 -1.83 -0.809
87 H44 H H44 N N N 0 5.267 -3.314 0.932
88 H45 H H45 N N N 0 5.247 -3.295 -0.848
89 H46 H H46 N N N 0 5.537 -0.832 -0.825
90 H47 H H47 N N N 0 5.557 -0.851 0.954
91 H48 H H48 N N N 0 7.558 -2.316 0.915
92 H49 H H49 N N N 0 7.537 -2.297 -0.864
93 H50 H H50 N N N 0 7.827 0.166 -0.841
94 H51 H H51 N N N 0 7.848 0.147 0.938
95 H52 H H52 N N N 0 9.848 -1.318 0.9
96 H53 H H53 N N N 0 9.828 -1.299 -0.88
97 H54 H H54 N N N 0 10.118 1.163 -0.857
98 H55 H H55 N N N 0 10.139 1.144 0.922
99 H56 H H56 N N N 0 12.139 -0.321 0.883
100 H57 H H57 N N N 0 12.118 -0.302 -0.896
101 H58 H H58 N N N 0 12.408 2.161 -0.873
102 H59 H H59 N N N 0 12.429 2.142 0.906
103 H60 H H60 N N N 0 14.429 0.677 0.868
104 H61 H H61 N N N 0 14.409 0.696 -0.912
105 H62 H H62 N N N 0 14.699 3.159 -0.889
106 H63 H H63 N N N 0 14.72 3.14 0.89
107 H64 H H64 N N N 0 16.72 1.675 0.851
108 H65 H H65 N N N 0 16.699 1.694 -0.928
109 H66 H H66 N N N 0 16.99 4.156 -0.905
110 H67 H H67 N N N 0 17.01 4.137 0.874
111 H68 H H68 N N N 0 19.01 2.673 0.835
112 H69 H H69 N N N 0 18.99 2.692 -0.944
113 H70 H H70 N N N 0 19.28 5.154 -0.921
114 H71 H H71 N N N 0 19.301 5.135 0.858
115 H72 H H72 N N N 0 21.301 3.67 0.819
116 H73 H H73 N N N 0 21.28 3.689 -0.96
117 H74 H H74 N N N 0 22.899 5.344 -0.071
118 H75 H H75 N N N 0 21.571 6.152 -0.938
119 H76 H H76 N N N 0 21.591 6.133 0.842



EL6 : Chemical Bonds

Total Number of Bonds: 118
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3I C3H C C sing 1.53 N N
2 C2I C2H C C sing 1.53 N N
3 C3H C3G C C sing 1.53 N N
4 C2H C2G C C sing 1.53 N N
5 C2E C2D C C sing 1.53 N N
6 C2E C2F C C sing 1.53 N N
7 C3G C3F C C sing 1.53 N N
8 C3F C3E C C sing 1.53 N N
9 C2G C2F C C sing 1.53 N N
10 C2C C2D C C sing 1.53 N N
11 C2C C2B C C sing 1.53 N N
12 C1 C2 C C sing 1.53 N N
13 C28 C29 C C sing 1.53 N N
14 C28 C27 C C sing 1.53 N N
15 C26 C27 C C sing 1.53 N N
16 C26 C25 C C sing 1.53 N N
17 C24 C23 C C sing 1.53 N N
18 C24 C25 C C sing 1.53 N N
19 C2A C2B C C sing 1.53 N N
20 C2A C29 C C sing 1.53 N N
21 C23 C22 C C sing 1.53 N N
22 C3E C3D C C sing 1.53 N N
23 O21 C2 O C sing 1.45 N N
24 O21 C21 O C sing 1.34 N N
25 C3 C2 C C sing 1.53 N N
26 C3 O31 C O sing 1.45 N N
27 O32 C31 O C doub 1.21 N N
28 C22 C21 C C sing 1.51 N N
29 C3D C3C C C sing 1.53 N N
30 C21 O22 C O doub 1.21 N N
31 C31 O31 C O sing 1.34 N N
32 C31 C32 C C sing 1.51 N N
33 C3C C3B C C sing 1.53 N N
34 C33 C32 C C sing 1.53 N N
35 C33 C34 C C sing 1.53 N N
36 C34 C35 C C sing 1.53 N N
37 C35 C36 C C sing 1.53 N N
38 C36 C37 C C sing 1.53 N N
39 C37 C38 C C sing 1.53 N N
40 C3A C3B C C sing 1.53 N N
41 C3A C39 C C sing 1.53 N N
42 C38 C39 C C sing 1.53 N N
43 C1 H1 C H sing 1.09 N N
44 C1 H2 C H sing 1.09 N N
45 C1 H3 C H sing 1.09 N N
46 C2 H4 C H sing 1.09 N N
47 C3 H5 C H sing 1.09 N N
48 C3 H6 C H sing 1.09 N N
49 C32 H7 C H sing 1.09 N N
50 C32 H8 C H sing 1.09 N N
51 C33 H9 C H sing 1.09 N N
52 C33 H10 C H sing 1.09 N N
53 C34 H11 C H sing 1.09 N N
54 C34 H12 C H sing 1.09 N N
55 C35 H13 C H sing 1.09 N N
56 C35 H14 C H sing 1.09 N N
57 C36 H15 C H sing 1.09 N N
58 C36 H16 C H sing 1.09 N N
59 C37 H17 C H sing 1.09 N N
60 C37 H18 C H sing 1.09 N N
61 C38 H19 C H sing 1.09 N N
62 C38 H20 C H sing 1.09 N N
63 C39 H21 C H sing 1.09 N N
64 C39 H22 C H sing 1.09 N N
65 C3A H23 C H sing 1.09 N N
66 C3A H24 C H sing 1.09 N N
67 C3B H25 C H sing 1.09 N N
68 C3B H26 C H sing 1.09 N N
69 C3C H27 C H sing 1.09 N N
70 C3C H28 C H sing 1.09 N N
71 C3D H29 C H sing 1.09 N N
72 C3D H30 C H sing 1.09 N N
73 C3E H31 C H sing 1.09 N N
74 C3E H32 C H sing 1.09 N N
75 C3F H33 C H sing 1.09 N N
76 C3F H34 C H sing 1.09 N N
77 C3G H35 C H sing 1.09 N N
78 C3G H36 C H sing 1.09 N N
79 C3H H37 C H sing 1.09 N N
80 C3H H38 C H sing 1.09 N N
81 C3I H39 C H sing 1.09 N N
82 C3I H40 C H sing 1.09 N N
83 C3I H41 C H sing 1.09 N N
84 C22 H42 C H sing 1.09 N N
85 C22 H43 C H sing 1.09 N N
86 C23 H44 C H sing 1.09 N N
87 C23 H45 C H sing 1.09 N N
88 C24 H46 C H sing 1.09 N N
89 C24 H47 C H sing 1.09 N N
90 C25 H48 C H sing 1.09 N N
91 C25 H49 C H sing 1.09 N N
92 C26 H50 C H sing 1.09 N N
93 C26 H51 C H sing 1.09 N N
94 C27 H52 C H sing 1.09 N N
95 C27 H53 C H sing 1.09 N N
96 C28 H54 C H sing 1.09 N N
97 C28 H55 C H sing 1.09 N N
98 C29 H56 C H sing 1.09 N N
99 C29 H57 C H sing 1.09 N N
100 C2A H58 C H sing 1.09 N N
101 C2A H59 C H sing 1.09 N N
102 C2B H60 C H sing 1.09 N N
103 C2B H61 C H sing 1.09 N N
104 C2C H62 C H sing 1.09 N N
105 C2C H63 C H sing 1.09 N N
106 C2D H64 C H sing 1.09 N N
107 C2D H65 C H sing 1.09 N N
108 C2E H66 C H sing 1.09 N N
109 C2E H67 C H sing 1.09 N N
110 C2F H68 C H sing 1.09 N N
111 C2F H69 C H sing 1.09 N N
112 C2G H70 C H sing 1.09 N N
113 C2G H71 C H sing 1.09 N N
114 C2H H72 C H sing 1.09 N N
115 C2H H73 C H sing 1.09 N N
116 C2I H74 C H sing 1.09 N N
117 C2I H75 C H sing 1.09 N N
118 C2I H76 C H sing 1.09 N N



EL6 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
EL6 6lod Open in New Window Bound ligand 2 1
EL6 6loe Open in New Window Bound ligand 2 1
EL6 8k9e Open in New Window Bound ligand 2 1