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78K : Summary
Code ![](/pdbe/static/images/help.png)
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78K
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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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(2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid
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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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C21 H30 N10 O7
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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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534.526 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COCN1C=C(CN(CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N |
SMILES
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OpenEye OEToolkits |
2.0.5 |
COCN1C=C(C(=NC1=O)N)CN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
Canonical SMILES
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CACTVS |
3.385 |
COCN1C=C(CN(CC[C@@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
COCN1C=C(C(=NC1=O)N)CN(CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H30N10O7/c1-37-9-30-5-10(16(23)28-21(30)36)4-29(3-2-11(22)20(34)35)6-12-14(32)15(33)19(38-12)31-8-27-13-17(24)25-7-26-18(13)31/h5,7-8,11-12,14-15,19,32-33H,2-4,6,9,22H2,1H3,(H,34,35)(H2,23,28,36)(H2,24,25,26)/t11-,12-,14-,15-,19-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UCWJYOSDGSOMTM-FSVZYJJUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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68 (38 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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2016-09-12
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Last modified at ![](/pdbe/static/images/help.png)
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2017-09-15
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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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78K : Atoms of Molecule
Total Number of Atoms: 68
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C11 |
C |
C1 |
N |
N |
N |
0 |
2.829 |
-1.316 |
1.184 |
2 |
C21 |
C |
C2 |
N |
N |
N |
0 |
-0.129 |
-5.464 |
-0.193 |
3 |
C12 |
C |
C3 |
N |
N |
N |
0 |
3.917 |
-0.595 |
0.431 |
4 |
C13 |
C |
C4 |
N |
N |
N |
0 |
4.348 |
-1.065 |
-0.826 |
5 |
C14 |
C |
C5 |
N |
N |
N |
0 |
5.859 |
0.678 |
-0.955 |
6 |
C15 |
C |
C6 |
N |
N |
N |
0 |
4.491 |
0.516 |
0.948 |
7 |
C16 |
C |
C7 |
N |
N |
N |
0 |
6.103 |
2.352 |
0.794 |
8 |
C17 |
C |
C8 |
N |
N |
N |
0 |
4.324 |
3.942 |
0.565 |
9 |
C1 |
C |
C9 |
N |
Y |
N |
0 |
-6.968 |
0.661 |
-0.082 |
10 |
C2 |
C |
C10 |
N |
Y |
N |
0 |
-5.633 |
0.503 |
0.326 |
11 |
C3 |
C |
C11 |
N |
Y |
N |
0 |
-4.629 |
1.131 |
-0.431 |
12 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-4.976 |
1.846 |
-1.496 |
13 |
C4 |
C |
C12 |
N |
Y |
N |
0 |
-6.24 |
1.967 |
-1.84 |
14 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
-7.218 |
1.396 |
-1.161 |
15 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-3.442 |
0.816 |
0.18 |
16 |
C5 |
C |
C13 |
N |
Y |
N |
0 |
-3.732 |
0.032 |
1.257 |
17 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
-5.018 |
-0.151 |
1.341 |
18 |
C6 |
C |
C14 |
R |
N |
N |
0 |
-2.107 |
1.243 |
-0.246 |
19 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-1.104 |
0.329 |
0.248 |
20 |
C7 |
C |
C15 |
R |
N |
N |
0 |
0.135 |
1.07 |
0.216 |
21 |
C8 |
C |
C16 |
S |
N |
N |
0 |
-0.241 |
2.488 |
0.703 |
22 |
C9 |
C |
C17 |
R |
N |
N |
0 |
-1.749 |
2.604 |
0.391 |
23 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-1.99 |
3.668 |
-0.532 |
24 |
O3 |
O |
O3 |
N |
N |
N |
0 |
0.497 |
3.476 |
-0.019 |
25 |
C10 |
C |
C18 |
N |
N |
N |
0 |
1.158 |
0.437 |
1.161 |
26 |
N5 |
N |
N5 |
N |
N |
N |
0 |
1.518 |
-0.899 |
0.669 |
27 |
N6 |
N |
N6 |
N |
N |
N |
0 |
-7.999 |
0.062 |
0.62 |
28 |
N7 |
N |
N7 |
N |
N |
N |
0 |
5.304 |
-0.414 |
-1.477 |
29 |
N8 |
N |
N8 |
N |
N |
N |
0 |
5.473 |
1.148 |
0.246 |
30 |
N9 |
N |
N9 |
N |
N |
N |
0 |
3.782 |
-2.192 |
-1.375 |
31 |
O4 |
O |
O4 |
N |
N |
N |
0 |
5.605 |
3.503 |
0.11 |
32 |
O5 |
O |
O5 |
N |
N |
N |
0 |
6.733 |
1.262 |
-1.575 |
33 |
C18 |
C |
C19 |
N |
N |
N |
0 |
0.481 |
-1.883 |
1.01 |
34 |
C19 |
C |
C20 |
N |
N |
N |
0 |
0.715 |
-3.168 |
0.214 |
35 |
C20 |
C |
C21 |
R |
N |
N |
0 |
-0.421 |
-4.154 |
0.493 |
36 |
N10 |
N |
N10 |
N |
N |
N |
0 |
-1.683 |
-3.605 |
-0.019 |
37 |
O6 |
O |
O6 |
N |
N |
N |
0 |
0.723 |
-6.339 |
0.366 |
38 |
O7 |
O |
O7 |
N |
N |
N |
0 |
-0.661 |
-5.727 |
-1.245 |
39 |
H12 |
H |
H1 |
N |
N |
N |
0 |
2.946 |
-2.391 |
1.053 |
40 |
H11 |
H |
H2 |
N |
N |
N |
0 |
2.897 |
-1.07 |
2.244 |
41 |
H15 |
H |
H3 |
N |
N |
N |
0 |
4.175 |
0.899 |
1.908 |
42 |
H19 |
H |
H4 |
N |
N |
N |
0 |
5.871 |
2.432 |
1.856 |
43 |
H18 |
H |
H5 |
N |
N |
N |
0 |
7.183 |
2.289 |
0.662 |
44 |
H21 |
H |
H6 |
N |
N |
N |
0 |
3.595 |
3.144 |
0.424 |
45 |
H22 |
H |
H7 |
N |
N |
N |
0 |
4.382 |
4.197 |
1.624 |
46 |
H20 |
H |
H8 |
N |
N |
N |
0 |
4.017 |
4.819 |
-0.003 |
47 |
H1 |
H |
H9 |
N |
N |
N |
0 |
-6.487 |
2.556 |
-2.712 |
48 |
H2 |
H |
H10 |
N |
N |
N |
0 |
-3.002 |
-0.379 |
1.939 |
49 |
H3 |
H |
H11 |
N |
N |
N |
0 |
-2.059 |
1.307 |
-1.333 |
50 |
H4 |
H |
H12 |
N |
N |
N |
0 |
0.529 |
1.108 |
-0.799 |
51 |
H5 |
H |
H13 |
N |
N |
N |
0 |
-0.061 |
2.585 |
1.773 |
52 |
H6 |
H |
H14 |
N |
N |
N |
0 |
-2.318 |
2.758 |
1.308 |
53 |
H7 |
H |
H15 |
N |
N |
N |
0 |
-1.782 |
4.546 |
-0.184 |
54 |
H8 |
H |
H16 |
N |
N |
N |
0 |
0.301 |
4.385 |
0.246 |
55 |
H10 |
H |
H17 |
N |
N |
N |
0 |
2.051 |
1.062 |
1.201 |
56 |
H9 |
H |
H18 |
N |
N |
N |
0 |
0.729 |
0.353 |
2.159 |
57 |
H14 |
H |
H20 |
N |
N |
N |
0 |
-7.804 |
-0.475 |
1.404 |
58 |
H13 |
H |
H21 |
N |
N |
N |
0 |
-8.917 |
0.179 |
0.329 |
59 |
H16 |
H |
H22 |
N |
N |
N |
0 |
3.084 |
-2.666 |
-0.897 |
60 |
H17 |
H |
H23 |
N |
N |
N |
0 |
4.081 |
-2.513 |
-2.241 |
61 |
H24 |
H |
H24 |
N |
N |
N |
0 |
0.526 |
-2.102 |
2.077 |
62 |
H23 |
H |
H25 |
N |
N |
N |
0 |
-0.5 |
-1.476 |
0.765 |
63 |
H25 |
H |
H26 |
N |
N |
N |
0 |
0.742 |
-2.936 |
-0.85 |
64 |
H26 |
H |
H27 |
N |
N |
N |
0 |
1.664 |
-3.613 |
0.513 |
65 |
H27 |
H |
H28 |
N |
N |
N |
0 |
-0.505 |
-4.318 |
1.567 |
66 |
H28 |
H |
H29 |
N |
N |
N |
0 |
-1.934 |
-2.759 |
0.471 |
67 |
H29 |
H |
H30 |
N |
N |
N |
0 |
-1.631 |
-3.444 |
-1.014 |
68 |
H30 |
H |
H32 |
N |
N |
N |
0 |
0.878 |
-7.165 |
-0.112 |
78K : Chemical Bonds
Total Number of Bonds: 71
78K : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
78K |
5lv4 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725042087044) |
Bound ligand
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1 |
1 |
78K |
5tbh ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725042087044) |
Bound ligand
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2 |
1 |
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