Chemical Components in the PDB

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FQT : Summary

Code

FQT

One-letter code

X

Molecule name

[(2~{S})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{S})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate

Formula

C24 H43 N3 O15 P2

Formal charge

0

Molecular weight

675.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC(=O)OC[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2CC=C(N)NC2=O)OC(=O)CCCCC
SMILES OpenEye OEToolkits 2.0.6 CCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2CC=C(NC2=O)N)O)O)OC(=O)CCCCC
Canonical SMILES CACTVS 3.385 CCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC=C(N)NC2=O)OC(=O)CCCCC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCC(=O)OC[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2CC=C(NC2=O)N)O)O)OC(=O)CCCCC

IUPAC InChI

InChI=1S/C24H43N3O15P2/c1-3-5-7-9-19(28)37-13-16(40-20(29)10-8-6-4-2)14-38-43(33,34)42-44(35,36)39-15-17-21(30)22(31)23(41-17)27-12-11-18(25)26-24(27)32/h11,16-17,21-23,30-31H,3-10,12-15,25H2,1-2H3,(H,26,32)(H,33,34)(H,35,36)/t16-,17+,21+,22+,23+/m0/s1

IUPAC InChI key

ZCBKOYRYPJUKTK-PFMQYRJWSA-N
FQT

wwPDB Information

Atom count

87 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-24

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned



FQT : Atoms of Molecule

Total Number of Atoms: 87
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N01 N N1 N N N 0 -8.001 5.276 2.139
2 C02 C C1 N N N 0 -7.612 3.946 2.034
3 C03 C C2 N N N 0 -7.637 3.17 3.116
4 C04 C C3 N N N 0 -7.212 1.724 2.963
5 N05 N N2 N N N 0 -6.801 1.283 1.621
6 C06 C C4 R N N 0 -6.376 -0.099 1.384
7 O13 O O1 N N N 0 -2.461 0.285 -3.26
8 O14 O O2 N N N 0 -0.521 -0.165 -1.71
9 C08 C C5 R N N 0 -5.038 -1.422 0.032
10 C09 C C6 N N N 0 -4.326 -1.299 -1.316
11 C19 C C7 N N N 0 3.325 0.899 -1.732
12 C20 C C8 S N N 0 4.307 0.547 -0.613
13 C21 C C9 N N N 0 5.672 1.169 -0.918
14 C23 C C10 N N N 0 7.817 1.422 0.089
15 C26 C C11 N N N 0 3.596 -1.538 0.296
16 C28 C C12 N N N 0 3.677 -3.036 0.44
17 C29 C C13 N N N 0 2.609 -3.512 1.426
18 C30 C C14 N N N 0 2.691 -5.033 1.572
19 C31 C C15 N N N 0 1.622 -5.509 2.559
20 C32 C C16 N N N 0 1.704 -7.03 2.705
21 C33 C C17 S N N 0 -6.478 -1.93 -0.179
22 C35 C C18 R N N 0 -7.366 -0.82 0.434
23 C37 C C19 N N N 0 -6.825 2.179 0.614
24 N39 N N3 N N N 0 -7.21 3.448 0.804
25 O07 O O3 N N N 0 -5.129 -0.13 0.656
26 O10 O O4 N N N 0 -2.964 -0.924 -1.103
27 O12 O O5 N N N 0 -1.67 -2.103 -3.064
28 O16 O O6 N N N 0 0.396 2.18 -2.467
29 O17 O O7 N N N 0 1.033 0.063 -3.686
30 O18 O O8 N N N 0 2.023 0.417 -1.391
31 O22 O O9 N N N 0 6.57 0.936 0.198
32 O24 O O10 N N N 0 8.146 2.022 -0.907
33 O25 O O11 N N N 0 4.443 -0.896 -0.524
34 O27 O O12 N N N 0 2.769 -0.915 0.918
35 O34 O O13 N N N 0 -6.678 -3.167 0.507
36 O36 O O14 N N N 0 -8.455 -1.385 1.166
37 O38 O O15 N N N 0 -6.488 1.825 -0.499
38 P11 P P1 N N N 0 -1.916 -0.705 -2.305
39 P15 P P2 N N N 0 0.739 0.612 -2.343
40 H1 H H1 N N N 0 -7.99 5.848 1.355
41 H011 H H2 N N N 0 -8.288 5.632 2.994
42 H031 H H3 N N N 0 -7.95 3.559 4.074
43 H041 H H4 N N N 0 -6.379 1.546 3.644
44 H2 H H5 N N N 0 -8.042 1.095 3.283
45 H061 H H6 N N N 0 -6.286 -0.639 2.326
46 H081 H H7 N N N 0 -4.494 -2.109 0.68
47 H092 H H8 N N N 0 -4.362 -2.258 -1.834
48 H091 H H9 N N N 0 -4.821 -0.54 -1.921
49 H192 H H10 N N N 0 3.29 1.981 -1.858
50 H191 H H11 N N N 0 3.652 0.434 -2.662
51 H201 H H12 N N N 0 3.934 0.936 0.334
52 H211 H H13 N N N 0 6.085 0.715 -1.819
53 H212 H H14 N N N 0 5.555 2.242 -1.073
54 H282 H H16 N N N 0 3.51 -3.504 -0.53
55 H281 H H17 N N N 0 4.663 -3.313 0.811
56 H292 H H18 N N N 0 2.776 -3.045 2.397
57 H291 H H19 N N N 0 1.622 -3.236 1.055
58 H301 H H20 N N N 0 2.523 -5.501 0.602
59 H302 H H21 N N N 0 3.677 -5.31 1.944
60 H311 H H22 N N N 0 1.789 -5.041 3.529
61 H312 H H23 N N N 0 0.636 -5.232 2.187
62 H321 H H24 N N N 0 1.537 -7.498 1.735
63 H323 H H25 N N N 0 2.691 -7.306 3.076
64 H322 H H26 N N N 0 0.943 -7.369 3.408
65 H331 H H27 N N N 0 -6.689 -2.044 -1.243
66 H351 H H28 N N N 0 -7.728 -0.141 -0.338
67 H391 H H29 N N N 0 -7.212 4.047 0.042
68 H3 H H30 N N N 0 -1.312 -2.801 -2.498
69 H4 H H31 N N N 0 0.193 2.606 -1.624
70 H341 H H32 N N N 0 -7.567 -3.532 0.408
71 H361 H H33 N N N 0 -9.102 -1.847 0.615
72 C1 C C20 N N N 0 8.806 1.219 1.207
73 C2 C C21 N N N 0 10.141 1.865 0.832
74 C3 C C22 N N N 0 11.145 1.659 1.968
75 C4 C C23 N N N 0 12.479 2.306 1.592
76 C5 C C24 N N N 0 13.483 2.099 2.728
77 H5 H H43 N N N 0 8.423 1.678 2.119
78 H6 H H34 N N N 0 8.953 0.151 1.373
79 H7 H H35 N N N 0 10.523 1.406 -0.079
80 H8 H H36 N N N 0 9.993 2.932 0.666
81 H9 H H37 N N N 0 10.762 2.118 2.879
82 H10 H H38 N N N 0 11.292 0.591 2.133
83 H11 H H39 N N N 0 12.862 1.846 0.681
84 H12 H H40 N N N 0 12.332 3.373 1.427
85 H13 H H41 N N N 0 13.101 2.559 3.639
86 H14 H H42 N N N 0 13.631 1.032 2.894
87 H15 H H15 N N N 0 14.434 2.56 2.461



FQT : Chemical Bonds

Total Number of Bonds: 88
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C32 C31 C C sing 1.53 N N
2 O24 C23 O C doub 1.21 N N
3 C23 O22 C O sing 1.34 N N
4 C31 C30 C C sing 1.53 N N
5 O22 C21 O C sing 1.45 N N
6 C30 C29 C C sing 1.53 N N
7 C21 C20 C C sing 1.53 N N
8 C29 C28 C C sing 1.53 N N
9 C20 O25 C O sing 1.45 N N
10 C20 C19 C C sing 1.53 N N
11 O25 C26 O C sing 1.34 N N
12 C28 C26 C C sing 1.51 N N
13 C26 O27 C O doub 1.21 N N
14 C19 O18 C O sing 1.43 N N
15 O13 P11 O P doub 1.48 N N
16 O18 P15 O P sing 1.61 N N
17 O14 P11 O P sing 1.61 N N
18 O14 P15 O P sing 1.61 N N
19 P11 O10 P O sing 1.61 N N
20 P11 O12 P O sing 1.61 N N
21 P15 O17 P O doub 1.48 N N
22 P15 O16 P O sing 1.61 N N
23 O10 C09 O C sing 1.43 N N
24 C09 C08 C C sing 1.53 N N
25 C08 O07 C O sing 1.44 N N
26 C08 C33 C C sing 1.54 N N
27 O07 C06 O C sing 1.44 N N
28 O34 C33 O C sing 1.43 N N
29 C33 C35 C C sing 1.55 N N
30 O36 C35 O C sing 1.43 N N
31 C06 C35 C C sing 1.55 N N
32 C06 N05 C N sing 1.47 N N
33 C04 N05 C N sing 1.47 N N
34 C04 C03 C C sing 1.51 N N
35 N05 C37 N C sing 1.35 N N
36 C03 C02 C C doub 1.33 N N
37 C37 O38 C O doub 1.22 N N
38 C37 N39 C N sing 1.34 N N
39 C02 N39 C N sing 1.39 N N
40 C02 N01 C N sing 1.39 N N
41 N01 H1 N H sing 0.97 N N
42 N01 H011 N H sing 0.97 N N
43 C03 H031 C H sing 1.08 N N
44 C04 H041 C H sing 1.09 N N
45 C04 H2 C H sing 1.09 N N
46 C06 H061 C H sing 1.09 N N
47 C08 H081 C H sing 1.09 N N
48 C09 H092 C H sing 1.09 N N
49 C09 H091 C H sing 1.09 N N
50 C19 H192 C H sing 1.09 N N
51 C19 H191 C H sing 1.09 N N
52 C20 H201 C H sing 1.09 N N
53 C21 H211 C H sing 1.09 N N
54 C21 H212 C H sing 1.09 N N
55 C28 H282 C H sing 1.09 N N
56 C28 H281 C H sing 1.09 N N
57 C29 H292 C H sing 1.09 N N
58 C29 H291 C H sing 1.09 N N
59 C30 H301 C H sing 1.09 N N
60 C30 H302 C H sing 1.09 N N
61 C31 H311 C H sing 1.09 N N
62 C31 H312 C H sing 1.09 N N
63 C32 H321 C H sing 1.09 N N
64 C32 H323 C H sing 1.09 N N
65 C32 H322 C H sing 1.09 N N
66 C33 H331 C H sing 1.09 N N
67 C35 H351 C H sing 1.09 N N
68 N39 H391 N H sing 0.97 N N
69 O12 H3 O H sing 0.97 N N
70 O16 H4 O H sing 0.97 N N
71 O34 H341 O H sing 0.97 N N
72 O36 H361 O H sing 0.97 N N
73 C23 C1 C C sing 1.51 N N
74 C1 C2 C C sing 1.53 N N
75 C2 C3 C C sing 1.53 N N
76 C3 C4 C C sing 1.53 N N
77 C4 C5 C C sing 1.53 N N
78 C1 H5 C H sing 1.09 N N
79 C1 H6 C H sing 1.09 N N
80 C2 H7 C H sing 1.09 N N
81 C2 H8 C H sing 1.09 N N
82 C3 H9 C H sing 1.09 N N
83 C3 H10 C H sing 1.09 N N
84 C4 H11 C H sing 1.09 N N
85 C4 H12 C H sing 1.09 N N
86 C5 H13 C H sing 1.09 N N
87 C5 H14 C H sing 1.09 N N
88 C5 H15 C H sing 1.09 N N



FQT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FQT 6h59 Open in New Window Bound ligand 2 1