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8AA : Summary
Code ![](/pdbe/static/images/help.png)
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8AA
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One-letter code ![](/pdbe/static/images/help.png)
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G
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Molecule name ![](/pdbe/static/images/help.png)
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8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine
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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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C26 H25 N6 O7 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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564.486 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 |
P(OCC6C(CC(n5c1NC(=NC(c1nc5N(c4ccc3cc2ccccc2cc3c4)C(C)=O)=O)N)O6)O)(O)O |
SMILES
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CACTVS |
3.385 |
CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[CH]6C[CH](O)[CH](COP(O)O)O6 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5c(n4C6CC(C(O6)COP(O)O)O)NC(=NC5=O)N |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[C@H]6C[C@H](O)[C@@H](COP(O)O)O6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5c(n4[C@H]6C[C@@H]([C@H](O6)COP(O)O)O)NC(=NC5=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H25N6O7P/c1-13(33)31(18-7-6-16-8-14-4-2-3-5-15(14)9-17(16)10-18)26-28-22-23(29-25(27)30-24(22)35)32(26)21-11-19(34)20(39-21)12-38-40(36)37/h2-10,19-21,34,36-37H,11-12H2,1H3,(H3,27,29,30,35)/t19-,20+,21+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RRBSUYWZIMIROG-PWRODBHTSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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65 (40 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Ribonucleotide
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Type description ![](/pdbe/static/images/help.png)
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DNA LINKING
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Type code ![](/pdbe/static/images/help.png)
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ATOMN
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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G
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Defined at ![](/pdbe/static/images/help.png)
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2016-05-13
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Last modified at ![](/pdbe/static/images/help.png)
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2016-05-27
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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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8AA : Atoms of Molecule
Total Number of Atoms: 65
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
P |
P |
P |
N |
N |
N |
0 |
6.403 |
-2.901 |
0.437 |
2 |
N1 |
N |
N1 |
N |
N |
N |
0 |
3.271 |
4.278 |
-0.952 |
3 |
C2 |
C |
C2 |
N |
N |
N |
0 |
3.707 |
3.088 |
-1.306 |
4 |
N2 |
N |
N2 |
N |
N |
N |
0 |
4.872 |
2.999 |
-2.02 |
5 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-7.61 |
-2.044 |
0.882 |
6 |
N3 |
N |
N3 |
N |
N |
N |
0 |
3.045 |
1.945 |
-0.99 |
7 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
1.875 |
1.991 |
-0.276 |
8 |
N4 |
N |
N4 |
N |
N |
N |
0 |
-1.093 |
1.117 |
1.461 |
9 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
1.378 |
3.227 |
0.118 |
10 |
C6 |
C |
C6 |
N |
N |
N |
0 |
2.136 |
4.425 |
-0.251 |
11 |
O6 |
O |
O6 |
N |
N |
N |
0 |
1.742 |
5.536 |
0.071 |
12 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-8.692 |
-2.319 |
0.109 |
13 |
N7 |
N |
N7 |
N |
Y |
N |
0 |
0.228 |
3.005 |
0.8 |
14 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-0.002 |
1.717 |
0.844 |
15 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-1.053 |
0.839 |
2.779 |
16 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
0.998 |
1.055 |
0.186 |
17 |
C1' |
C |
C1' |
R |
N |
N |
0 |
1.106 |
-0.396 |
0.011 |
18 |
C10 |
C |
C10 |
N |
N |
N |
0 |
0.134 |
1.265 |
3.603 |
19 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-8.779 |
-1.883 |
-1.213 |
20 |
O11 |
O |
O11 |
N |
N |
N |
0 |
-1.973 |
0.246 |
3.302 |
21 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-2.234 |
0.801 |
0.713 |
22 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-2.326 |
1.242 |
-0.614 |
23 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-3.408 |
0.964 |
-1.383 |
24 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-4.475 |
0.213 |
-0.843 |
25 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-4.381 |
-0.25 |
0.546 |
26 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-3.229 |
0.072 |
1.293 |
27 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-5.597 |
-0.092 |
-1.609 |
28 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-6.636 |
-0.831 |
-1.045 |
29 |
C2' |
C |
C2' |
N |
N |
N |
0 |
0.748 |
-0.777 |
-1.438 |
30 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
-6.543 |
-1.294 |
0.344 |
31 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
-5.418 |
-0.993 |
1.109 |
32 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-7.785 |
-1.163 |
-1.793 |
33 |
C3' |
C |
C3' |
S |
N |
N |
0 |
2.016 |
-1.492 |
-1.966 |
34 |
C5' |
C |
C5' |
N |
N |
N |
0 |
4.222 |
-2.092 |
-0.878 |
35 |
O3' |
O |
O3' |
N |
N |
N |
0 |
1.666 |
-2.633 |
-2.753 |
36 |
C4' |
C |
C4' |
R |
N |
N |
0 |
2.718 |
-1.92 |
-0.653 |
37 |
O4' |
O |
O4' |
N |
N |
N |
0 |
2.461 |
-0.816 |
0.245 |
38 |
O5' |
O |
O5' |
N |
N |
N |
0 |
4.827 |
-2.598 |
0.314 |
39 |
OP1 |
O |
OP1 |
N |
N |
N |
0 |
6.595 |
-3.037 |
2.03 |
40 |
OP2 |
O |
OP2 |
N |
N |
N |
0 |
6.488 |
-4.435 |
-0.044 |
41 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
5.359 |
3.804 |
-2.255 |
42 |
HN2A |
H |
HN2A |
N |
N |
N |
0 |
5.21 |
2.131 |
-2.291 |
43 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-7.569 |
-2.393 |
1.904 |
44 |
HN3 |
H |
HN3 |
N |
N |
N |
0 |
3.402 |
1.088 |
-1.272 |
45 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-9.507 |
-2.89 |
0.529 |
46 |
H1' |
H |
H1' |
N |
N |
N |
0 |
0.436 |
-0.904 |
0.705 |
47 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.892 |
1.7 |
2.951 |
48 |
H10A |
H |
H10A |
N |
N |
N |
0 |
-0.181 |
2.006 |
4.338 |
49 |
H10B |
H |
H10B |
N |
N |
N |
0 |
0.551 |
0.398 |
4.116 |
50 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-9.659 |
-2.126 |
-1.79 |
51 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.515 |
1.817 |
-1.035 |
52 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.453 |
1.316 |
-2.403 |
53 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-3.136 |
-0.257 |
2.318 |
54 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-5.664 |
0.245 |
-2.633 |
55 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-7.879 |
-0.835 |
-2.818 |
56 |
H2' |
H |
H2' |
N |
N |
N |
0 |
-0.106 |
-1.453 |
-1.455 |
57 |
H2'A |
H |
H2'A |
N |
N |
N |
0 |
0.539 |
0.116 |
-2.027 |
58 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-5.349 |
-1.334 |
2.132 |
59 |
H3' |
H |
H3' |
N |
N |
N |
0 |
2.641 |
-0.805 |
-2.536 |
60 |
HO3' |
H |
HO3' |
N |
N |
N |
0 |
1.146 |
-2.424 |
-3.54 |
61 |
H4' |
H |
H4' |
N |
N |
N |
0 |
2.279 |
-2.838 |
-0.264 |
62 |
H5' |
H |
H5' |
N |
N |
N |
0 |
4.389 |
-2.794 |
-1.695 |
63 |
H5'A |
H |
H5'A |
N |
N |
N |
0 |
4.665 |
-1.129 |
-1.13 |
64 |
HOP1 |
H |
HOP1 |
N |
N |
N |
0 |
7.504 |
-3.225 |
2.302 |
65 |
HOP2 |
H |
HOP2 |
N |
N |
N |
0 |
7.383 |
-4.801 |
-0.036 |
8AA : Chemical Bonds
Total Number of Bonds: 70
8AA : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
8AA |
5g34 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724657853789) |
Polymer component
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2 |
1 |
|