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MRJ : Summary
Code ![](/pdbe/static/images/help.png)
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MRJ
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C23 H46 N3 O8 P
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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523.6 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OP(O)(=O)OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCC)=O)C |
SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H46N3O8P/c1-4-5-6-7-8-9-10-11-12-13-19(27)24-16-17-25-20(28)14-15-26-22(30)21(29)23(2,3)18-34-35(31,32)33/h21,29H,4-18H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H2,31,32,33)/t21-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HNUNEXIROQFTBE-NRFANRHFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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81 (35 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-04-15
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Last modified at ![](/pdbe/static/images/help.png)
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2020-04-10
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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MRJ : 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 |
O23 |
O |
O1 |
N |
N |
N |
0 |
-9.964 |
-2.84 |
1.205 |
2 |
P24 |
P |
P1 |
N |
N |
N |
0 |
-8.695 |
-2.923 |
0.218 |
3 |
O25 |
O |
O2 |
N |
N |
N |
0 |
-8.885 |
-4.157 |
-0.798 |
4 |
O27 |
O |
O3 |
N |
N |
N |
0 |
-8.575 |
-1.552 |
-0.618 |
5 |
C28 |
C |
C1 |
N |
N |
N |
0 |
-8.296 |
-0.29 |
-0.008 |
6 |
C29 |
C |
C2 |
N |
N |
N |
0 |
-8.252 |
0.797 |
-1.084 |
7 |
C30 |
C |
C3 |
N |
N |
N |
0 |
-7.155 |
0.467 |
-2.098 |
8 |
C31 |
C |
C4 |
N |
N |
N |
0 |
-9.604 |
0.864 |
-1.797 |
9 |
C32 |
C |
C5 |
R |
N |
N |
0 |
-7.953 |
2.148 |
-0.431 |
10 |
O33 |
O |
O4 |
N |
N |
N |
0 |
-9.041 |
2.519 |
0.418 |
11 |
C37 |
C |
C7 |
N |
N |
N |
0 |
-4.284 |
1.712 |
0.565 |
12 |
C34 |
C |
C6 |
N |
N |
N |
0 |
-6.691 |
2.043 |
0.387 |
13 |
O35 |
O |
O5 |
N |
N |
N |
0 |
-6.75 |
2.068 |
1.598 |
14 |
N36 |
N |
N1 |
N |
N |
N |
0 |
-5.498 |
1.919 |
-0.228 |
15 |
C38 |
C |
C8 |
N |
N |
N |
0 |
-3.077 |
1.605 |
-0.369 |
16 |
C39 |
C |
C9 |
N |
N |
N |
0 |
-1.828 |
1.391 |
0.447 |
17 |
O40 |
O |
O6 |
N |
N |
N |
0 |
-1.896 |
1.33 |
1.656 |
18 |
N41 |
N |
N2 |
N |
N |
N |
0 |
-0.635 |
1.268 |
-0.168 |
19 |
C42 |
C |
C10 |
N |
N |
N |
0 |
0.58 |
1.06 |
0.625 |
20 |
C43 |
C |
C11 |
N |
N |
N |
0 |
1.787 |
0.953 |
-0.309 |
21 |
C10 |
C |
C12 |
N |
N |
N |
0 |
14.076 |
-0.669 |
-0.568 |
22 |
C11 |
C |
C13 |
N |
N |
N |
0 |
15.344 |
-0.886 |
0.26 |
23 |
C12 |
C |
C14 |
N |
N |
N |
0 |
16.551 |
-0.992 |
-0.674 |
24 |
C13 |
C |
C15 |
N |
N |
N |
0 |
17.819 |
-1.209 |
0.154 |
25 |
C2 |
C |
C16 |
N |
N |
N |
0 |
4.194 |
0.622 |
-0.131 |
26 |
C3 |
C |
C17 |
N |
N |
N |
0 |
5.443 |
0.409 |
0.685 |
27 |
C4 |
C |
C18 |
N |
N |
N |
0 |
6.65 |
0.302 |
-0.249 |
28 |
C7 |
C |
C21 |
N |
N |
N |
0 |
10.394 |
-0.238 |
0.472 |
29 |
C5 |
C |
C19 |
N |
N |
N |
0 |
7.918 |
0.085 |
0.579 |
30 |
C6 |
C |
C20 |
N |
N |
N |
0 |
9.125 |
-0.022 |
-0.356 |
31 |
C8 |
C |
C22 |
N |
N |
N |
0 |
11.601 |
-0.345 |
-0.462 |
32 |
C9 |
C |
C23 |
N |
N |
N |
0 |
12.869 |
-0.562 |
0.366 |
33 |
N1 |
N |
N3 |
N |
N |
N |
0 |
3.001 |
0.746 |
0.484 |
34 |
O14 |
O |
O7 |
N |
N |
N |
0 |
4.263 |
0.683 |
-1.34 |
35 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-10.808 |
-2.709 |
0.751 |
36 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-8.964 |
-5.016 |
-0.363 |
37 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-9.077 |
-0.055 |
0.715 |
38 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-7.333 |
-0.338 |
0.5 |
39 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-7.06 |
1.287 |
-2.81 |
40 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-6.208 |
0.326 |
-1.577 |
41 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-7.416 |
-0.448 |
-2.631 |
42 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-10.398 |
0.979 |
-1.06 |
43 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-9.613 |
1.715 |
-2.478 |
44 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-9.762 |
-0.055 |
-2.362 |
45 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-7.822 |
2.905 |
-1.205 |
46 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-9.215 |
1.889 |
1.131 |
47 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-5.443 |
1.968 |
-1.195 |
48 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-4.145 |
2.553 |
1.244 |
49 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.379 |
0.791 |
1.142 |
50 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-3.216 |
0.763 |
-1.048 |
51 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-2.981 |
2.525 |
-0.946 |
52 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-0.58 |
1.317 |
-1.135 |
53 |
H19 |
H |
H19 |
N |
N |
N |
0 |
0.719 |
1.901 |
1.304 |
54 |
H20 |
H |
H20 |
N |
N |
N |
0 |
0.484 |
0.14 |
1.202 |
55 |
H21 |
H |
H21 |
N |
N |
N |
0 |
1.648 |
0.112 |
-0.988 |
56 |
H22 |
H |
H22 |
N |
N |
N |
0 |
1.882 |
1.874 |
-0.886 |
57 |
H23 |
H |
H23 |
N |
N |
N |
0 |
14.171 |
0.252 |
-1.144 |
58 |
H24 |
H |
H24 |
N |
N |
N |
0 |
13.937 |
-1.51 |
-1.247 |
59 |
H25 |
H |
H25 |
N |
N |
N |
0 |
15.483 |
-0.044 |
0.939 |
60 |
H26 |
H |
H26 |
N |
N |
N |
0 |
15.248 |
-1.806 |
0.837 |
61 |
H27 |
H |
H27 |
N |
N |
N |
0 |
16.412 |
-1.834 |
-1.353 |
62 |
H28 |
H |
H28 |
N |
N |
N |
0 |
16.646 |
-0.072 |
-1.25 |
63 |
H29 |
H |
H29 |
N |
N |
N |
0 |
17.723 |
-2.129 |
0.731 |
64 |
H30 |
H |
H30 |
N |
N |
N |
0 |
18.679 |
-1.285 |
-0.511 |
65 |
H31 |
H |
H31 |
N |
N |
N |
0 |
17.958 |
-0.368 |
0.833 |
66 |
H32 |
H |
H32 |
N |
N |
N |
0 |
5.582 |
1.25 |
1.364 |
67 |
H33 |
H |
H33 |
N |
N |
N |
0 |
5.348 |
-0.511 |
1.261 |
68 |
H34 |
H |
H34 |
N |
N |
N |
0 |
6.511 |
-0.539 |
-0.928 |
69 |
H35 |
H |
H35 |
N |
N |
N |
0 |
6.746 |
1.222 |
-0.826 |
70 |
H36 |
H |
H36 |
N |
N |
N |
0 |
8.057 |
0.927 |
1.258 |
71 |
H37 |
H |
H37 |
N |
N |
N |
0 |
7.823 |
-0.835 |
1.155 |
72 |
H38 |
H |
H38 |
N |
N |
N |
0 |
8.986 |
-0.863 |
-1.034 |
73 |
H39 |
H |
H39 |
N |
N |
N |
0 |
9.221 |
0.899 |
-0.932 |
74 |
H40 |
H |
H40 |
N |
N |
N |
0 |
10.533 |
0.603 |
1.151 |
75 |
H41 |
H |
H41 |
N |
N |
N |
0 |
10.298 |
-1.159 |
1.049 |
76 |
H42 |
H |
H42 |
N |
N |
N |
0 |
11.462 |
-1.186 |
-1.14 |
77 |
H43 |
H |
H43 |
N |
N |
N |
0 |
11.696 |
0.575 |
-1.038 |
78 |
H44 |
H |
H44 |
N |
N |
N |
0 |
12.773 |
-1.482 |
0.943 |
79 |
H45 |
H |
H45 |
N |
N |
N |
0 |
13.008 |
0.279 |
1.045 |
80 |
H46 |
H |
H46 |
N |
N |
N |
0 |
2.946 |
0.697 |
1.451 |
81 |
O1 |
O |
O8 |
N |
N |
N |
0 |
-7.463 |
-3.124 |
1.014 |
MRJ : Chemical Bonds
Total Number of Bonds: 80
MRJ : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
MRJ |
6okc ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724232696323) |
Bound ligand
|
2 |
1 |
MRJ |
6okf ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724232696323) |
Bound ligand
|
2 |
1 |
MRJ |
6olt ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724232696323) |
Bound ligand
|
1 |
1 |
|