Chemical Components in the PDB

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MRJ : Summary

Code

MRJ

One-letter code

X

Molecule name

N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OpenEye OEToolkits 2.0.7 [(3~{R})-4-[[3-[2-(dodecanoylamino)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

Formula

C23 H46 N3 O8 P

Formal charge

0

Molecular weight

523.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(O)(=O)OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCC)=O)C
SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

IUPAC InChI

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

HNUNEXIROQFTBE-NRFANRHFSA-N
MRJ

wwPDB Information

Atom count

81 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-15

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C10 C C sing 1.53 N N
2 C11 C12 C C sing 1.53 N N
3 C10 C9 C C sing 1.53 N N
4 C13 C12 C C sing 1.53 N N
5 C9 C8 C C sing 1.53 N N
6 C8 C7 C C sing 1.53 N N
7 C7 C6 C C sing 1.53 N N
8 C6 C5 C C sing 1.53 N N
9 C5 C4 C C sing 1.53 N N
10 C4 C3 C C sing 1.53 N N
11 C3 C2 C C sing 1.51 N N
12 O14 C2 O C doub 1.21 N N
13 C2 N1 C N sing 1.35 N N
14 N1 C43 N C sing 1.46 N N
15 C43 C42 C C sing 1.53 N N
16 C42 N41 C N sing 1.47 N N
17 N41 C39 N C sing 1.35 N N
18 C39 C38 C C sing 1.51 N N
19 C39 O40 C O doub 1.21 N N
20 C38 C37 C C sing 1.53 N N
21 C30 C29 C C sing 1.53 N N
22 C37 N36 C N sing 1.46 N N
23 N36 C34 N C sing 1.35 N N
24 C29 C31 C C sing 1.53 N N
25 C29 C28 C C sing 1.53 N N
26 C29 C32 C C sing 1.53 N N
27 C28 O27 C O sing 1.43 N N
28 C34 C32 C C sing 1.51 N N
29 C34 O35 C O doub 1.21 N N
30 O33 C32 O C sing 1.43 N N
31 O27 P24 O P sing 1.61 N N
32 O23 P24 O P sing 1.61 N N
33 P24 O25 P O sing 1.61 N N
34 O23 H1 O H sing 0.97 N N
35 O25 H2 O H sing 0.97 N N
36 C28 H3 C H sing 1.09 N N
37 C28 H4 C H sing 1.09 N N
38 C30 H5 C H sing 1.09 N N
39 C30 H6 C H sing 1.09 N N
40 C30 H7 C H sing 1.09 N N
41 C31 H8 C H sing 1.09 N N
42 C31 H9 C H sing 1.09 N N
43 C31 H10 C H sing 1.09 N N
44 C32 H11 C H sing 1.09 N N
45 O33 H12 O H sing 0.97 N N
46 N36 H13 N H sing 0.97 N N
47 C37 H14 C H sing 1.09 N N
48 C37 H15 C H sing 1.09 N N
49 C38 H16 C H sing 1.09 N N
50 C38 H17 C H sing 1.09 N N
51 N41 H18 N H sing 0.97 N N
52 C42 H19 C H sing 1.09 N N
53 C42 H20 C H sing 1.09 N N
54 C43 H21 C H sing 1.09 N N
55 C43 H22 C H sing 1.09 N N
56 C10 H23 C H sing 1.09 N N
57 C10 H24 C H sing 1.09 N N
58 C11 H25 C H sing 1.09 N N
59 C11 H26 C H sing 1.09 N N
60 C12 H27 C H sing 1.09 N N
61 C12 H28 C H sing 1.09 N N
62 C13 H29 C H sing 1.09 N N
63 C13 H30 C H sing 1.09 N N
64 C13 H31 C H sing 1.09 N N
65 C3 H32 C H sing 1.09 N N
66 C3 H33 C H sing 1.09 N N
67 C4 H34 C H sing 1.09 N N
68 C4 H35 C H sing 1.09 N N
69 C5 H36 C H sing 1.09 N N
70 C5 H37 C H sing 1.09 N N
71 C6 H38 C H sing 1.09 N N
72 C6 H39 C H sing 1.09 N N
73 C7 H40 C H sing 1.09 N N
74 C7 H41 C H sing 1.09 N N
75 C8 H42 C H sing 1.09 N N
76 C8 H43 C H sing 1.09 N N
77 C9 H44 C H sing 1.09 N N
78 C9 H45 C H sing 1.09 N N
79 N1 H46 N H sing 0.97 N N
80 P24 O1 P O doub 1.48 N N



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 Bound ligand 2 1
MRJ 6okf Open in New Window Bound ligand 2 1
MRJ 6olt Open in New Window Bound ligand 1 1