|
PEE : Summary
Code
|
PEE
|
One-letter code
|
X
|
Molecule name
|
1,2-dioleoyl-sn-glycero-3-phosphoethanolamine
|
Synonyms
|
DOPE
|
Systematic names
|
|
Formula
|
C41 H78 N O8 P
|
Formal charge
|
0
|
Molecular weight
|
744.034 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
NCCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
SMILES
|
CACTVS |
3.385 |
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC |
|
IUPAC InChI | InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 |
IUPAC InChI key | MWRBNPKJOOWZPW-NYVOMTAGSA-N |
|
wwPDB Information |
Atom count
|
129 (51 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
Yes
|
Standard parent
|
PEE
|
Defined at
|
1999-07-08
|
Last modified at
|
2021-09-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
PEE : Atoms of Molecule
Total Number of Atoms: 129
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C27 |
C |
C1 |
N |
N |
N |
0 |
16.704 |
-8.957 |
0.281 |
2 |
C26 |
C |
C2 |
N |
N |
N |
0 |
15.687 |
-7.908 |
0.735 |
3 |
C25 |
C |
C3 |
N |
N |
N |
0 |
15.882 |
-6.624 |
-0.075 |
4 |
C24 |
C |
C4 |
N |
N |
N |
0 |
14.865 |
-5.575 |
0.38 |
5 |
C23 |
C |
C5 |
N |
N |
N |
0 |
15.06 |
-4.292 |
-0.43 |
6 |
C22 |
C |
C6 |
N |
N |
N |
0 |
14.043 |
-3.243 |
0.025 |
7 |
C21 |
C |
C7 |
N |
N |
N |
0 |
14.238 |
-1.96 |
-0.785 |
8 |
C20 |
C |
C8 |
N |
N |
N |
0 |
13.221 |
-0.911 |
-0.331 |
9 |
C19 |
C |
C9 |
N |
N |
N |
0 |
13.412 |
0.353 |
-1.129 |
10 |
C18 |
C |
C10 |
N |
N |
N |
0 |
12.393 |
0.902 |
-1.742 |
11 |
C17 |
C |
C11 |
N |
N |
N |
0 |
11.002 |
0.37 |
-1.514 |
12 |
C16 |
C |
C12 |
N |
N |
N |
0 |
10.082 |
1.515 |
-1.087 |
13 |
C15 |
C |
C13 |
N |
N |
N |
0 |
8.669 |
0.975 |
-0.855 |
14 |
C14 |
C |
C14 |
N |
N |
N |
0 |
7.749 |
2.121 |
-0.428 |
15 |
C13 |
C |
C15 |
N |
N |
N |
0 |
6.336 |
1.581 |
-0.196 |
16 |
C12 |
C |
C16 |
N |
N |
N |
0 |
5.416 |
2.726 |
0.231 |
17 |
C11 |
C |
C17 |
N |
N |
N |
0 |
4.003 |
2.186 |
0.463 |
18 |
C10 |
C |
C18 |
N |
N |
N |
0 |
3.097 |
3.314 |
0.884 |
19 |
O4 |
O |
O1 |
N |
N |
N |
0 |
3.536 |
4.435 |
0.988 |
20 |
O2 |
O |
O2 |
N |
N |
N |
0 |
1.802 |
3.074 |
1.143 |
21 |
C2 |
C |
C19 |
R |
N |
N |
0 |
0.988 |
4.208 |
1.543 |
22 |
C1 |
C |
C20 |
N |
N |
N |
0 |
0.379 |
4.861 |
0.302 |
23 |
O3P |
O |
O3 |
N |
N |
N |
0 |
-0.526 |
3.948 |
-0.322 |
24 |
P |
P |
P1 |
N |
N |
N |
0 |
-1.35 |
4.305 |
-1.658 |
25 |
O2P |
O |
O4 |
N |
N |
N |
0 |
-2.383 |
5.501 |
-1.349 |
26 |
O1P |
O |
O5 |
N |
N |
N |
0 |
-0.41 |
4.727 |
-2.72 |
27 |
O4P |
O |
O6 |
N |
N |
N |
0 |
-2.166 |
3.006 |
-2.149 |
28 |
C4 |
C |
C21 |
N |
N |
N |
0 |
-2.912 |
2.97 |
-3.366 |
29 |
C5 |
C |
C22 |
N |
N |
N |
0 |
-3.56 |
1.594 |
-3.527 |
30 |
N |
N |
N1 |
N |
N |
N |
0 |
-4.548 |
1.39 |
-2.459 |
31 |
C3 |
C |
C23 |
N |
N |
N |
0 |
-0.131 |
3.73 |
2.47 |
32 |
O3 |
O |
O7 |
N |
N |
N |
0 |
-1.027 |
2.855 |
1.736 |
33 |
C30 |
C |
C24 |
N |
N |
N |
0 |
-2.07 |
2.346 |
2.41 |
34 |
O5 |
O |
O8 |
N |
N |
N |
0 |
-2.23 |
2.623 |
3.575 |
35 |
C31 |
C |
C25 |
N |
N |
N |
0 |
-3.043 |
1.429 |
1.714 |
36 |
C32 |
C |
C26 |
N |
N |
N |
0 |
-4.129 |
0.995 |
2.699 |
37 |
C33 |
C |
C27 |
N |
N |
N |
0 |
-5.117 |
0.064 |
1.992 |
38 |
C34 |
C |
C28 |
N |
N |
N |
0 |
-6.203 |
-0.37 |
2.978 |
39 |
C35 |
C |
C29 |
N |
N |
N |
0 |
-7.191 |
-1.301 |
2.271 |
40 |
C36 |
C |
C30 |
N |
N |
N |
0 |
-8.277 |
-1.736 |
3.257 |
41 |
C37 |
C |
C31 |
N |
N |
N |
0 |
-9.265 |
-2.666 |
2.55 |
42 |
C38 |
C |
C32 |
N |
N |
N |
0 |
-10.335 |
-3.094 |
3.521 |
43 |
C39 |
C |
C33 |
N |
N |
N |
0 |
-11.599 |
-2.948 |
3.209 |
44 |
C40 |
C |
C34 |
N |
N |
N |
0 |
-11.986 |
-2.513 |
1.819 |
45 |
C41 |
C |
C35 |
N |
N |
N |
0 |
-12.988 |
-3.51 |
1.233 |
46 |
C42 |
C |
C36 |
N |
N |
N |
0 |
-13.382 |
-3.069 |
-0.178 |
47 |
C43 |
C |
C37 |
N |
N |
N |
0 |
-14.384 |
-4.066 |
-0.763 |
48 |
C44 |
C |
C38 |
N |
N |
N |
0 |
-14.777 |
-3.624 |
-2.174 |
49 |
C45 |
C |
C39 |
N |
N |
N |
0 |
-15.779 |
-4.621 |
-2.76 |
50 |
C46 |
C |
C40 |
N |
N |
N |
0 |
-16.173 |
-4.179 |
-4.171 |
51 |
C47 |
C |
C41 |
N |
N |
N |
0 |
-17.175 |
-5.176 |
-4.757 |
52 |
H7 |
H |
H1 |
N |
N |
N |
0 |
16.566 |
-9.871 |
0.858 |
53 |
H8 |
H |
H2 |
N |
N |
N |
0 |
16.558 |
-9.17 |
-0.778 |
54 |
H82 |
H |
H3 |
N |
N |
N |
0 |
17.713 |
-8.577 |
0.439 |
55 |
H5 |
H |
H4 |
N |
N |
N |
0 |
14.678 |
-8.288 |
0.577 |
56 |
H6 |
H |
H5 |
N |
N |
N |
0 |
15.834 |
-7.695 |
1.794 |
57 |
H12 |
H |
H6 |
N |
N |
N |
0 |
16.891 |
-6.245 |
0.084 |
58 |
H4 |
H |
H7 |
N |
N |
N |
0 |
15.736 |
-6.837 |
-1.133 |
59 |
H10 |
H |
H8 |
N |
N |
N |
0 |
13.856 |
-5.955 |
0.222 |
60 |
H11 |
H |
H9 |
N |
N |
N |
0 |
15.012 |
-5.363 |
1.439 |
61 |
H83 |
H |
H10 |
N |
N |
N |
0 |
16.069 |
-3.912 |
-0.272 |
62 |
H9 |
H |
H11 |
N |
N |
N |
0 |
14.913 |
-4.505 |
-1.489 |
63 |
H2 |
H |
H12 |
N |
N |
N |
0 |
13.034 |
-3.623 |
-0.133 |
64 |
H3 |
H |
H13 |
N |
N |
N |
0 |
14.189 |
-3.03 |
1.084 |
65 |
H14 |
H |
H14 |
N |
N |
N |
0 |
15.247 |
-1.58 |
-0.627 |
66 |
H1 |
H |
H15 |
N |
N |
N |
0 |
14.091 |
-2.173 |
-1.844 |
67 |
H16 |
H |
H16 |
N |
N |
N |
0 |
12.211 |
-1.291 |
-0.489 |
68 |
H13 |
H |
H17 |
N |
N |
N |
0 |
13.367 |
-0.698 |
0.728 |
69 |
H18 |
H |
H18 |
N |
N |
N |
0 |
14.39 |
0.807 |
-1.195 |
70 |
H20 |
H |
H19 |
N |
N |
N |
0 |
12.55 |
1.735 |
-2.411 |
71 |
H22 |
H |
H20 |
N |
N |
N |
0 |
10.626 |
-0.073 |
-2.437 |
72 |
H19 |
H |
H21 |
N |
N |
N |
0 |
11.026 |
-0.388 |
-0.731 |
73 |
H21 |
H |
H22 |
N |
N |
N |
0 |
10.457 |
1.958 |
-0.164 |
74 |
H28 |
H |
H23 |
N |
N |
N |
0 |
10.057 |
2.273 |
-1.869 |
75 |
H23 |
H |
H24 |
N |
N |
N |
0 |
8.293 |
0.533 |
-1.778 |
76 |
H24 |
H |
H25 |
N |
N |
N |
0 |
8.693 |
0.217 |
-0.072 |
77 |
H25 |
H |
H26 |
N |
N |
N |
0 |
8.124 |
2.563 |
0.495 |
78 |
H26 |
H |
H27 |
N |
N |
N |
0 |
7.724 |
2.879 |
-1.211 |
79 |
H17 |
H |
H28 |
N |
N |
N |
0 |
5.96 |
1.138 |
-1.119 |
80 |
H27 |
H |
H29 |
N |
N |
N |
0 |
6.36 |
0.823 |
0.587 |
81 |
H15 |
H |
H30 |
N |
N |
N |
0 |
5.791 |
3.168 |
1.154 |
82 |
H29 |
H |
H31 |
N |
N |
N |
0 |
5.391 |
3.484 |
-0.552 |
83 |
H30 |
H |
H32 |
N |
N |
N |
0 |
3.628 |
1.743 |
-0.46 |
84 |
H31 |
H |
H33 |
N |
N |
N |
0 |
4.028 |
1.428 |
1.246 |
85 |
H32 |
H |
H34 |
N |
N |
N |
0 |
1.61 |
4.933 |
2.068 |
86 |
H33 |
H |
H35 |
N |
N |
N |
0 |
-0.159 |
5.764 |
0.594 |
87 |
H34 |
H |
H36 |
N |
N |
N |
0 |
1.172 |
5.122 |
-0.398 |
88 |
H35 |
H |
H37 |
N |
N |
N |
0 |
-3.03 |
5.294 |
-0.661 |
89 |
H36 |
H |
H38 |
N |
N |
N |
0 |
-3.688 |
3.736 |
-3.34 |
90 |
H37 |
H |
H39 |
N |
N |
N |
0 |
-2.245 |
3.158 |
-4.208 |
91 |
H38 |
H |
H40 |
N |
N |
N |
0 |
-4.056 |
1.536 |
-4.496 |
92 |
H39 |
H |
H41 |
N |
N |
N |
0 |
-2.793 |
0.822 |
-3.464 |
93 |
H40 |
H |
H42 |
N |
N |
N |
0 |
-4.99 |
0.487 |
-2.543 |
94 |
H41 |
H |
H43 |
N |
N |
N |
0 |
-4.126 |
1.502 |
-1.55 |
95 |
H43 |
H |
H45 |
N |
N |
N |
0 |
0.3 |
3.186 |
3.311 |
96 |
H44 |
H |
H46 |
N |
N |
N |
0 |
-0.688 |
4.59 |
2.842 |
97 |
H45 |
H |
H47 |
N |
N |
N |
0 |
-3.502 |
1.955 |
0.876 |
98 |
H46 |
H |
H48 |
N |
N |
N |
0 |
-2.514 |
0.551 |
1.345 |
99 |
H47 |
H |
H49 |
N |
N |
N |
0 |
-3.671 |
0.469 |
3.537 |
100 |
H48 |
H |
H50 |
N |
N |
N |
0 |
-4.659 |
1.874 |
3.068 |
101 |
H49 |
H |
H51 |
N |
N |
N |
0 |
-5.576 |
0.59 |
1.155 |
102 |
H50 |
H |
H52 |
N |
N |
N |
0 |
-4.588 |
-0.815 |
1.624 |
103 |
H51 |
H |
H53 |
N |
N |
N |
0 |
-5.745 |
-0.896 |
3.816 |
104 |
H52 |
H |
H54 |
N |
N |
N |
0 |
-6.732 |
0.508 |
3.346 |
105 |
H53 |
H |
H55 |
N |
N |
N |
0 |
-7.649 |
-0.775 |
1.434 |
106 |
H54 |
H |
H56 |
N |
N |
N |
0 |
-6.662 |
-2.18 |
1.903 |
107 |
H55 |
H |
H57 |
N |
N |
N |
0 |
-7.819 |
-2.261 |
4.094 |
108 |
H56 |
H |
H58 |
N |
N |
N |
0 |
-8.806 |
-0.857 |
3.625 |
109 |
H57 |
H |
H59 |
N |
N |
N |
0 |
-9.723 |
-2.141 |
1.712 |
110 |
H58 |
H |
H60 |
N |
N |
N |
0 |
-8.736 |
-3.545 |
2.181 |
111 |
H59 |
H |
H61 |
N |
N |
N |
0 |
-10.06 |
-3.522 |
4.474 |
112 |
H60 |
H |
H62 |
N |
N |
N |
0 |
-12.363 |
-3.14 |
3.947 |
113 |
H81 |
H |
H63 |
N |
N |
N |
0 |
-12.441 |
-1.524 |
1.862 |
114 |
H61 |
H |
H64 |
N |
N |
N |
0 |
-11.098 |
-2.478 |
1.188 |
115 |
H80 |
H |
H65 |
N |
N |
N |
0 |
-12.533 |
-4.5 |
1.19 |
116 |
H62 |
H |
H66 |
N |
N |
N |
0 |
-13.877 |
-3.546 |
1.864 |
117 |
H63 |
H |
H67 |
N |
N |
N |
0 |
-13.837 |
-2.079 |
-0.135 |
118 |
H64 |
H |
H68 |
N |
N |
N |
0 |
-12.493 |
-3.033 |
-0.808 |
119 |
H65 |
H |
H69 |
N |
N |
N |
0 |
-13.929 |
-5.055 |
-0.806 |
120 |
H66 |
H |
H70 |
N |
N |
N |
0 |
-15.272 |
-4.101 |
-0.133 |
121 |
H67 |
H |
H71 |
N |
N |
N |
0 |
-15.232 |
-2.634 |
-2.132 |
122 |
H68 |
H |
H72 |
N |
N |
N |
0 |
-13.889 |
-3.589 |
-2.805 |
123 |
H69 |
H |
H73 |
N |
N |
N |
0 |
-15.324 |
-5.611 |
-2.803 |
124 |
H70 |
H |
H74 |
N |
N |
N |
0 |
-16.667 |
-4.656 |
-2.129 |
125 |
H71 |
H |
H75 |
N |
N |
N |
0 |
-16.628 |
-3.19 |
-4.128 |
126 |
H72 |
H |
H76 |
N |
N |
N |
0 |
-15.285 |
-4.144 |
-4.802 |
127 |
H73 |
H |
H77 |
N |
N |
N |
0 |
-17.455 |
-4.861 |
-5.762 |
128 |
H74 |
H |
H78 |
N |
N |
N |
0 |
-16.72 |
-6.166 |
-4.8 |
129 |
H75 |
H |
H79 |
N |
N |
N |
0 |
-18.063 |
-5.212 |
-4.126 |
PEE : Chemical Bonds
Total Number of Bonds: 128
PEE : Used in PDB Entries
Total Number of PDB Entries: 203
|