Chemical Components in the PDB

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82T : Summary

Code

82T

One-letter code

X

Molecule name

[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate

Formula

C23 H48 N O7 P

Formal charge

0

Molecular weight

481.603 Da

SMILES

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

IUPAC InChI

InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1

IUPAC InChI key

BBYWOYAFBUOUFP-JOCHJYFZSA-N
82T

wwPDB Information

Atom count

80 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-16

Last modified at

2022-05-13

Status

Released

Obsoleted

Not Assigned



82T : Atoms of Molecule

Total Number of Atoms: 80
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 -7.31 -0.366 0.026
2 C13 C C2 N N N 0 -3.567 0.537 0.0
3 C15 C C3 N N N 0 -1.069 0.552 0.029
4 C17 C C4 N N N 0 1.429 0.567 0.057
5 C21 C C5 N N N 0 5.025 -0.616 0.191
6 C22 C C6 R N N 0 6.314 0.206 0.142
7 C1 C C7 N N N 0 -18.557 0.449 -0.169
8 C2 C C8 N N N 0 -17.303 -0.425 -0.087
9 C3 C C9 N N N 0 -16.059 0.463 -0.141
10 C4 C C10 N N N 0 -14.805 -0.41 -0.059
11 C5 C C11 N N N 0 -13.56 0.478 -0.113
12 C6 C C12 N N N 0 -12.307 -0.395 -0.031
13 C7 C C13 N N N 0 -11.062 0.493 -0.085
14 C8 C C14 N N N 0 -9.808 -0.38 -0.002
15 C9 C C15 N N N 0 -8.564 0.508 -0.056
16 C11 C C16 N N N 0 -6.065 0.523 -0.028
17 C12 C C17 N N N 0 -4.812 -0.351 0.054
18 C14 C C18 N N N 0 -2.314 -0.336 0.083
19 C16 C C19 N N N 0 0.185 -0.321 0.111
20 C18 C C20 N N N 0 2.664 -0.293 0.138
21 C23 C C21 N N N 0 7.519 -0.737 0.103
22 C29 C C22 N N N 0 12.651 0.206 -0.691
23 C30 C C23 N N N 0 13.409 1.509 -0.956
24 N31 N N1 N N N 0 13.389 2.342 0.255
25 O19 O O1 N N N 0 2.559 -1.493 0.229
26 O20 O O2 N N N 0 3.88 0.274 0.108
27 O24 O O3 N N N 0 8.716 0.027 -0.059
28 O26 O O4 N N N 0 10.197 -1.656 -1.22
29 O27 O O5 N N N 0 10.525 -1.348 1.264
30 O28 O O6 N N N 0 11.272 0.496 -0.455
31 O32 O O7 N N N 0 6.395 1.034 1.304
32 P25 P P1 N N N 0 10.178 -0.642 -0.141
33 H1 H H1 N N N 0 -7.318 -0.924 0.962
34 H2 H H2 N N N 0 -7.297 -1.061 -0.813
35 H3 H H3 N N N 0 -3.56 1.096 -0.936
36 H4 H H4 N N N 0 -3.581 1.233 0.839
37 H5 H H5 N N N 0 -1.062 1.111 -0.907
38 H6 H H6 N N N 0 -1.082 1.248 0.867
39 H7 H H7 N N N 0 1.437 1.126 -0.879
40 H8 H H8 N N N 0 1.416 1.263 0.896
41 H9 H H9 N N N 0 5.005 -1.311 -0.649
42 H10 H H10 N N N 0 4.985 -1.174 1.126
43 H11 H H11 N N N 0 6.313 0.831 -0.751
44 H12 H H12 N N N 0 -18.549 1.008 -1.105
45 H13 H H13 N N N 0 -19.444 -0.184 -0.131
46 H14 H H14 N N N 0 -18.57 1.145 0.669
47 H15 H H15 N N N 0 -17.311 -0.983 0.849
48 H16 H H16 N N N 0 -17.29 -1.121 -0.926
49 H17 H H17 N N N 0 -16.051 1.022 -1.077
50 H18 H H18 N N N 0 -16.072 1.16 0.697
51 H22 H H22 N N N 0 -13.574 1.174 0.726
52 H19 H H19 N N N 0 -14.812 -0.969 0.877
53 H20 H H20 N N N 0 -14.791 -1.106 -0.898
54 H21 H H21 N N N 0 -13.553 1.037 -1.049
55 H23 H H23 N N N 0 -12.314 -0.954 0.905
56 H24 H H24 N N N 0 -12.293 -1.091 -0.869
57 H25 H H25 N N N 0 -11.055 1.052 -1.02
58 H26 H H26 N N N 0 -11.076 1.189 0.754
59 H27 H H27 N N N 0 -9.816 -0.939 0.933
60 H28 H H28 N N N 0 -9.795 -1.076 -0.841
61 H29 H H29 N N N 0 -8.577 1.204 0.782
62 H33 H H33 N N N 0 -4.798 -1.047 -0.785
63 H30 H H30 N N N 0 -8.556 1.067 -0.992
64 H31 H H31 N N N 0 -6.058 1.081 -0.964
65 H32 H H32 N N N 0 -6.079 1.219 0.811
66 H34 H H34 N N N 0 -4.819 -0.91 0.99
67 H35 H H35 N N N 0 -2.321 -0.895 1.018
68 H36 H H36 N N N 0 -2.3 -1.032 -0.756
69 H37 H H37 N N N 0 0.177 -0.88 1.047
70 H38 H H38 N N N 0 0.198 -1.017 -0.728
71 H39 H H39 N N N 0 7.57 -1.299 1.035
72 H40 H H40 N N N 0 7.412 -1.428 -0.733
73 H41 H H41 N N N 0 12.742 -0.449 -1.558
74 H42 H H42 N N N 0 13.074 -0.288 0.184
75 H43 H H43 N N N 0 14.441 1.282 -1.223
76 H44 H H44 N N N 0 12.931 2.047 -1.775
77 H45 H H45 N N N 0 13.767 1.841 1.044
78 H46 H H46 N N N 0 13.882 3.208 0.105
79 H48 H H48 N N N 0 10.53 -0.742 2.017
80 H49 H H49 N N N 0 6.401 0.544 2.137



82T : Chemical Bonds

Total Number of Bonds: 79
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.53 N N
2 C3 C2 C C sing 1.53 N N
3 C3 C4 C C sing 1.53 N N
4 C5 C4 C C sing 1.53 N N
5 C5 C6 C C sing 1.53 N N
6 N31 C30 N C sing 1.47 N N
7 C6 C7 C C sing 1.53 N N
8 C12 C11 C C sing 1.53 N N
9 C12 C13 C C sing 1.53 N N
10 C30 C29 C C sing 1.53 N N
11 C11 C10 C C sing 1.53 N N
12 O24 C23 O C sing 1.43 N N
13 O24 P25 O P sing 1.61 N N
14 O28 P25 O P sing 1.61 N N
15 O28 C29 O C sing 1.43 N N
16 C10 C9 C C sing 1.53 N N
17 C8 C7 C C sing 1.53 N N
18 C8 C9 C C sing 1.53 N N
19 C13 C14 C C sing 1.53 N N
20 O26 P25 O P doub 1.48 N N
21 C15 C16 C C sing 1.53 N N
22 C15 C14 C C sing 1.53 N N
23 C23 C22 C C sing 1.53 N N
24 P25 O27 P O sing 1.61 N N
25 C16 C17 C C sing 1.53 N N
26 C22 O32 C O sing 1.43 N N
27 C22 C21 C C sing 1.53 N N
28 C21 O20 C O sing 1.45 N N
29 C17 C18 C C sing 1.51 N N
30 O20 C18 O C sing 1.34 N N
31 C18 O19 C O doub 1.21 N N
32 C10 H1 C H sing 1.09 N N
33 C10 H2 C H sing 1.09 N N
34 C13 H3 C H sing 1.09 N N
35 C13 H4 C H sing 1.09 N N
36 C15 H5 C H sing 1.09 N N
37 C15 H6 C H sing 1.09 N N
38 C17 H7 C H sing 1.09 N N
39 C17 H8 C H sing 1.09 N N
40 C21 H9 C H sing 1.09 N N
41 C21 H10 C H sing 1.09 N N
42 C22 H11 C H sing 1.09 N N
43 C1 H12 C H sing 1.09 N N
44 C1 H13 C H sing 1.09 N N
45 C1 H14 C H sing 1.09 N N
46 C2 H15 C H sing 1.09 N N
47 C2 H16 C H sing 1.09 N N
48 C3 H17 C H sing 1.09 N N
49 C3 H18 C H sing 1.09 N N
50 C4 H19 C H sing 1.09 N N
51 C4 H20 C H sing 1.09 N N
52 C5 H21 C H sing 1.09 N N
53 C5 H22 C H sing 1.09 N N
54 C6 H23 C H sing 1.09 N N
55 C6 H24 C H sing 1.09 N N
56 C7 H25 C H sing 1.09 N N
57 C7 H26 C H sing 1.09 N N
58 C8 H27 C H sing 1.09 N N
59 C8 H28 C H sing 1.09 N N
60 C9 H29 C H sing 1.09 N N
61 C9 H30 C H sing 1.09 N N
62 C11 H31 C H sing 1.09 N N
63 C11 H32 C H sing 1.09 N N
64 C12 H33 C H sing 1.09 N N
65 C12 H34 C H sing 1.09 N N
66 C14 H35 C H sing 1.09 N N
67 C14 H36 C H sing 1.09 N N
68 C16 H37 C H sing 1.09 N N
69 C16 H38 C H sing 1.09 N N
70 C23 H39 C H sing 1.09 N N
71 C23 H40 C H sing 1.09 N N
72 C29 H41 C H sing 1.09 N N
73 C29 H42 C H sing 1.09 N N
74 C30 H43 C H sing 1.09 N N
75 C30 H44 C H sing 1.09 N N
76 N31 H45 N H sing 1.01 N N
77 N31 H46 N H sing 1.01 N N
78 O27 H48 O H sing 0.97 N N
79 O32 H49 O H sing 0.97 N N



82T : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
82T 7vwc Open in New Window Bound ligand 2 1
82T 8u53 Open in New Window Bound ligand 2 1