|
3PE : Summary
Code
|
3PE
|
One-letter code
|
X
|
Molecule name
|
1,2-Distearoyl-sn-glycerophosphoethanolamine
|
Systematic names
|
|
Formula
|
C41 H82 N O8 P
|
Formal charge
|
0
|
Molecular weight
|
748.065 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
SMILES
|
CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC |
|
IUPAC InChI | InChI=1S/C41H82NO8P/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/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 |
IUPAC InChI key | LVNGJLRDBYCPGB-LDLOPFEMSA-N |
|
wwPDB Information |
Atom count
|
133 (51 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2003-07-09
|
Last modified at
|
2021-05-26
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
3PE : Atoms of Molecule
Total Number of Atoms: 133
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
P |
P |
P |
N |
N |
N |
0 |
0.622 |
4.588 |
1.774 |
2 |
N |
N |
N |
N |
N |
N |
0 |
4.0 |
2.312 |
3.439 |
3 |
O11 |
O |
O11 |
N |
N |
N |
0 |
0.147 |
4.012 |
0.348 |
4 |
O12 |
O |
O12 |
N |
N |
N |
0 |
1.5 |
5.919 |
1.55 |
5 |
O13 |
O |
O13 |
N |
N |
N |
0 |
1.51 |
3.48 |
2.532 |
6 |
O14 |
O |
O14 |
N |
N |
N |
0 |
-0.566 |
4.913 |
2.595 |
7 |
C11 |
C |
C11 |
N |
N |
N |
0 |
1.994 |
3.649 |
3.866 |
8 |
C12 |
C |
C12 |
N |
N |
N |
0 |
2.799 |
2.415 |
4.277 |
9 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-0.743 |
4.717 |
-0.52 |
10 |
C2 |
C |
C2 |
R |
N |
N |
0 |
-0.984 |
3.891 |
-1.785 |
11 |
C3 |
C |
C3 |
N |
N |
N |
0 |
0.359 |
3.55 |
-2.434 |
12 |
O31 |
O |
O31 |
N |
N |
N |
0 |
1.212 |
2.887 |
-1.464 |
13 |
C33 |
C |
C33 |
N |
N |
N |
0 |
4.691 |
1.519 |
-1.644 |
14 |
O32 |
O |
O32 |
N |
N |
N |
0 |
2.78 |
2.743 |
-3.014 |
15 |
C31 |
C |
C31 |
N |
N |
N |
0 |
2.434 |
2.52 |
-1.878 |
16 |
C32 |
C |
C32 |
N |
N |
N |
0 |
3.376 |
1.827 |
-0.927 |
17 |
C34 |
C |
C34 |
N |
N |
N |
0 |
5.647 |
0.816 |
-0.678 |
18 |
C35 |
C |
C35 |
N |
N |
N |
0 |
6.962 |
0.508 |
-1.396 |
19 |
C36 |
C |
C36 |
N |
N |
N |
0 |
7.918 |
-0.195 |
-0.43 |
20 |
C37 |
C |
C37 |
N |
N |
N |
0 |
9.234 |
-0.503 |
-1.148 |
21 |
C38 |
C |
C38 |
N |
N |
N |
0 |
10.189 |
-1.206 |
-0.181 |
22 |
C39 |
C |
C39 |
N |
N |
N |
0 |
11.505 |
-1.515 |
-0.899 |
23 |
C3A |
C |
C3A |
N |
N |
N |
0 |
12.46 |
-2.217 |
0.067 |
24 |
C3B |
C |
C3B |
N |
N |
N |
0 |
13.776 |
-2.526 |
-0.651 |
25 |
C3C |
C |
C3C |
N |
N |
N |
0 |
14.732 |
-3.229 |
0.315 |
26 |
C3D |
C |
C3D |
N |
N |
N |
0 |
16.047 |
-3.537 |
-0.403 |
27 |
C3E |
C |
C3E |
N |
N |
N |
0 |
17.003 |
-4.24 |
0.564 |
28 |
C3F |
C |
C3F |
N |
N |
N |
0 |
18.318 |
-4.548 |
-0.154 |
29 |
C3G |
C |
C3G |
N |
N |
N |
0 |
19.274 |
-5.251 |
0.812 |
30 |
C3H |
C |
C3H |
N |
N |
N |
0 |
20.59 |
-5.559 |
0.094 |
31 |
C3I |
C |
C3I |
N |
N |
N |
0 |
21.545 |
-6.262 |
1.06 |
32 |
O21 |
O |
O21 |
N |
N |
N |
0 |
-1.679 |
2.664 |
-1.436 |
33 |
O22 |
O |
O22 |
N |
N |
N |
0 |
-3.595 |
3.721 |
-1.742 |
34 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-6.107 |
0.518 |
-0.834 |
35 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-3.02 |
2.699 |
-1.449 |
36 |
C22 |
C |
C22 |
N |
N |
N |
0 |
-3.809 |
1.464 |
-1.099 |
37 |
C23 |
C |
C23 |
N |
N |
N |
0 |
-5.306 |
1.772 |
-1.189 |
38 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-7.603 |
0.826 |
-0.925 |
39 |
C26 |
C |
C26 |
N |
N |
N |
0 |
-8.404 |
-0.428 |
-0.569 |
40 |
C27 |
C |
C27 |
N |
N |
N |
0 |
-9.9 |
-0.12 |
-0.66 |
41 |
C28 |
C |
C28 |
N |
N |
N |
0 |
-10.701 |
-1.374 |
-0.304 |
42 |
C29 |
C |
C29 |
N |
N |
N |
0 |
-12.197 |
-1.066 |
-0.395 |
43 |
C2A |
C |
C2A |
N |
N |
N |
0 |
-12.998 |
-2.32 |
-0.039 |
44 |
C2B |
C |
C2B |
N |
N |
N |
0 |
-14.494 |
-2.012 |
-0.13 |
45 |
C2C |
C |
C2C |
N |
N |
N |
0 |
-15.296 |
-3.266 |
0.226 |
46 |
C2D |
C |
C2D |
N |
N |
N |
0 |
-16.792 |
-2.958 |
0.135 |
47 |
C2E |
C |
C2E |
N |
N |
N |
0 |
-17.593 |
-4.212 |
0.491 |
48 |
C2F |
C |
C2F |
N |
N |
N |
0 |
-19.089 |
-3.905 |
0.4 |
49 |
C2G |
C |
C2G |
N |
N |
N |
0 |
-19.89 |
-5.158 |
0.756 |
50 |
C2H |
C |
C2H |
N |
N |
N |
0 |
-21.386 |
-4.851 |
0.665 |
51 |
C2I |
C |
C2I |
N |
N |
N |
0 |
-22.187 |
-6.104 |
1.021 |
52 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
4.549 |
1.504 |
3.691 |
53 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
3.757 |
2.293 |
2.46 |
54 |
H111 |
H |
H111 |
N |
N |
N |
0 |
2.633 |
4.531 |
3.912 |
55 |
H112 |
H |
H112 |
N |
N |
N |
0 |
1.151 |
3.776 |
4.545 |
56 |
H121 |
H |
H121 |
N |
N |
N |
0 |
2.187 |
1.522 |
4.147 |
57 |
H122 |
H |
H122 |
N |
N |
N |
0 |
3.092 |
2.504 |
5.323 |
58 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.691 |
4.885 |
-0.009 |
59 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-0.302 |
5.676 |
-0.791 |
60 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.59 |
4.466 |
-2.484 |
61 |
H31 |
H |
H31 |
N |
N |
N |
0 |
0.193 |
2.888 |
-3.284 |
62 |
H32 |
H |
H32 |
N |
N |
N |
0 |
0.84 |
4.466 |
-2.776 |
63 |
H321 |
H |
H321 |
N |
N |
N |
0 |
3.571 |
2.476 |
-0.072 |
64 |
H322 |
H |
H322 |
N |
N |
N |
0 |
2.924 |
0.897 |
-0.581 |
65 |
H331 |
H |
H331 |
N |
N |
N |
0 |
4.496 |
0.87 |
-2.498 |
66 |
H332 |
H |
H332 |
N |
N |
N |
0 |
5.143 |
2.449 |
-1.99 |
67 |
H341 |
H |
H341 |
N |
N |
N |
0 |
5.842 |
1.464 |
0.176 |
68 |
H342 |
H |
H342 |
N |
N |
N |
0 |
5.195 |
-0.114 |
-0.333 |
69 |
H351 |
H |
H351 |
N |
N |
N |
0 |
6.767 |
-0.141 |
-2.25 |
70 |
H352 |
H |
H352 |
N |
N |
N |
0 |
7.414 |
1.438 |
-1.742 |
71 |
H361 |
H |
H361 |
N |
N |
N |
0 |
8.113 |
0.453 |
0.424 |
72 |
H362 |
H |
H362 |
N |
N |
N |
0 |
7.466 |
-1.125 |
-0.084 |
73 |
H371 |
H |
H371 |
N |
N |
N |
0 |
9.038 |
-1.152 |
-2.002 |
74 |
H372 |
H |
H372 |
N |
N |
N |
0 |
9.685 |
0.426 |
-1.493 |
75 |
H381 |
H |
H381 |
N |
N |
N |
0 |
10.384 |
-0.558 |
0.673 |
76 |
H382 |
H |
H382 |
N |
N |
N |
0 |
9.738 |
-2.136 |
0.164 |
77 |
H391 |
H |
H391 |
N |
N |
N |
0 |
11.309 |
-2.163 |
-1.753 |
78 |
H392 |
H |
H392 |
N |
N |
N |
0 |
11.957 |
-0.585 |
-1.245 |
79 |
H3A1 |
H |
H3A1 |
N |
N |
N |
0 |
12.656 |
-1.569 |
0.921 |
80 |
H3A2 |
H |
H3A2 |
N |
N |
N |
0 |
12.009 |
-3.147 |
0.413 |
81 |
H3B1 |
H |
H3B1 |
N |
N |
N |
0 |
13.581 |
-3.174 |
-1.505 |
82 |
H3B2 |
H |
H3B2 |
N |
N |
N |
0 |
14.228 |
-1.596 |
-0.997 |
83 |
H3C1 |
H |
H3C1 |
N |
N |
N |
0 |
14.927 |
-2.58 |
1.169 |
84 |
H3C2 |
H |
H3C2 |
N |
N |
N |
0 |
14.28 |
-4.159 |
0.661 |
85 |
H3D1 |
H |
H3D1 |
N |
N |
N |
0 |
15.852 |
-4.185 |
-1.257 |
86 |
H3D2 |
H |
H3D2 |
N |
N |
N |
0 |
16.499 |
-2.607 |
-0.748 |
87 |
H3E1 |
H |
H3E1 |
N |
N |
N |
0 |
17.198 |
-3.591 |
1.418 |
88 |
H3E2 |
H |
H3E2 |
N |
N |
N |
0 |
16.551 |
-5.17 |
0.909 |
89 |
H3F1 |
H |
H3F1 |
N |
N |
N |
0 |
18.123 |
-5.196 |
-1.008 |
90 |
H3F2 |
H |
H3F2 |
N |
N |
N |
0 |
18.77 |
-3.618 |
-0.5 |
91 |
H3G1 |
H |
H3G1 |
N |
N |
N |
0 |
19.469 |
-4.602 |
1.666 |
92 |
H3G2 |
H |
H3G2 |
N |
N |
N |
0 |
18.822 |
-6.181 |
1.158 |
93 |
H3H1 |
H |
H3H1 |
N |
N |
N |
0 |
20.394 |
-6.208 |
-0.76 |
94 |
H3H2 |
H |
H3H2 |
N |
N |
N |
0 |
21.041 |
-4.629 |
-0.252 |
95 |
H3I1 |
H |
H3I1 |
N |
N |
N |
0 |
21.093 |
-7.192 |
1.406 |
96 |
H231 |
H |
H231 |
N |
N |
N |
0 |
-5.555 |
2.572 |
-0.493 |
97 |
H3I2 |
H |
H3I2 |
N |
N |
N |
0 |
22.482 |
-6.482 |
0.549 |
98 |
H3I3 |
H |
H3I3 |
N |
N |
N |
0 |
21.74 |
-5.614 |
1.914 |
99 |
H221 |
H |
H221 |
N |
N |
N |
0 |
-3.56 |
0.664 |
-1.795 |
100 |
H222 |
H |
H222 |
N |
N |
N |
0 |
-3.564 |
1.152 |
-0.083 |
101 |
H251 |
H |
H251 |
N |
N |
N |
0 |
-7.852 |
1.626 |
-0.228 |
102 |
H232 |
H |
H232 |
N |
N |
N |
0 |
-5.551 |
2.084 |
-2.204 |
103 |
H241 |
H |
H241 |
N |
N |
N |
0 |
-5.858 |
-0.282 |
-1.53 |
104 |
H242 |
H |
H242 |
N |
N |
N |
0 |
-5.861 |
0.206 |
0.181 |
105 |
H252 |
H |
H252 |
N |
N |
N |
0 |
-7.848 |
1.138 |
-1.94 |
106 |
H261 |
H |
H261 |
N |
N |
N |
0 |
-8.155 |
-1.228 |
-1.265 |
107 |
H262 |
H |
H262 |
N |
N |
N |
0 |
-8.158 |
-0.74 |
0.446 |
108 |
H271 |
H |
H271 |
N |
N |
N |
0 |
-10.149 |
0.68 |
0.037 |
109 |
H272 |
H |
H272 |
N |
N |
N |
0 |
-10.146 |
0.192 |
-1.675 |
110 |
H281 |
H |
H281 |
N |
N |
N |
0 |
-10.452 |
-2.174 |
-1.001 |
111 |
H282 |
H |
H282 |
N |
N |
N |
0 |
-10.455 |
-1.686 |
0.711 |
112 |
H291 |
H |
H291 |
N |
N |
N |
0 |
-12.446 |
-0.266 |
0.302 |
113 |
H292 |
H |
H292 |
N |
N |
N |
0 |
-12.443 |
-0.754 |
-1.41 |
114 |
H2B2 |
H |
H2B2 |
N |
N |
N |
0 |
-14.74 |
-1.7 |
-1.145 |
115 |
H2A1 |
H |
H2A1 |
N |
N |
N |
0 |
-12.749 |
-3.121 |
-0.736 |
116 |
H2A2 |
H |
H2A2 |
N |
N |
N |
0 |
-12.753 |
-2.632 |
0.976 |
117 |
H2B1 |
H |
H2B1 |
N |
N |
N |
0 |
-14.744 |
-1.212 |
0.567 |
118 |
H2C1 |
H |
H2C1 |
N |
N |
N |
0 |
-15.046 |
-4.067 |
-0.471 |
119 |
H2C2 |
H |
H2C2 |
N |
N |
N |
0 |
-15.05 |
-3.579 |
1.241 |
120 |
H2D1 |
H |
H2D1 |
N |
N |
N |
0 |
-17.041 |
-2.158 |
0.832 |
121 |
H2D2 |
H |
H2D2 |
N |
N |
N |
0 |
-17.037 |
-2.646 |
-0.88 |
122 |
H2E1 |
H |
H2E1 |
N |
N |
N |
0 |
-17.344 |
-5.013 |
-0.206 |
123 |
H2E2 |
H |
H2E2 |
N |
N |
N |
0 |
-17.347 |
-4.525 |
1.506 |
124 |
H2F1 |
H |
H2F1 |
N |
N |
N |
0 |
-19.338 |
-3.104 |
1.097 |
125 |
H2F2 |
H |
H2F2 |
N |
N |
N |
0 |
-19.334 |
-3.592 |
-0.615 |
126 |
H2G1 |
H |
H2G1 |
N |
N |
N |
0 |
-19.641 |
-5.959 |
0.059 |
127 |
H2G2 |
H |
H2G2 |
N |
N |
N |
0 |
-19.644 |
-5.471 |
1.771 |
128 |
H2H1 |
H |
H2H1 |
N |
N |
N |
0 |
-21.635 |
-4.05 |
1.362 |
129 |
H2H2 |
H |
H2H2 |
N |
N |
N |
0 |
-21.632 |
-4.538 |
-0.35 |
130 |
H2I1 |
H |
H2I1 |
N |
N |
N |
0 |
-23.253 |
-5.885 |
0.956 |
131 |
H2I2 |
H |
H2I2 |
N |
N |
N |
0 |
-21.938 |
-6.905 |
0.324 |
132 |
H2I3 |
H |
H2I3 |
N |
N |
N |
0 |
-21.942 |
-6.417 |
2.036 |
133 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.296 |
5.78 |
1.019 |
3PE : Chemical Bonds
Total Number of Bonds: 132
3PE : Used in PDB Entries
Total Number of PDB Entries: 332
|