|
A : Summary
Code
|
A
|
One-letter code
|
A
|
Molecule name
|
ADENOSINE-5'-MONOPHOSPHATE
|
Systematic names
|
|
Formula
|
C10 H14 N5 O7 P
|
Formal charge
|
0
|
Molecular weight
|
347.221 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
SMILES
|
CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N |
Canonical SMILES
|
CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
|
IUPAC InChI | InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 |
IUPAC InChI key | UDMBCSSLTHHNCD-KQYNXXCUSA-N |
|
wwPDB Information |
Atom count
|
37 (23 without Hydrogen)
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Polymer type
|
Ribonucleotide
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Type description
|
RNA LINKING
|
Type code
|
ATOMN
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Is modified
|
No
|
Standard parent
|
Not Assigned
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Defined at
|
1999-07-08
|
Last modified at
|
2011-06-04
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Status
|
Released
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Obsoleted
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Not Assigned
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|
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A : Atoms of Molecule
Total Number of Atoms: 37
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
OP3 |
O |
O3P |
N |
N |
Y |
0 |
2.135 |
-1.141 |
-5.313 |
2 |
P |
P |
P |
N |
N |
N |
0 |
1.024 |
-0.137 |
-4.723 |
3 |
OP1 |
O |
O1P |
N |
N |
N |
0 |
1.633 |
1.19 |
-4.488 |
4 |
OP2 |
O |
O2P |
N |
N |
N |
0 |
-0.183 |
0.005 |
-5.778 |
5 |
O5' |
O |
O5* |
N |
N |
N |
0 |
0.456 |
-0.72 |
-3.334 |
6 |
C5' |
C |
C5* |
N |
N |
N |
0 |
-0.52 |
0.209 |
-2.863 |
7 |
C4' |
C |
C4* |
R |
N |
N |
0 |
-1.101 |
-0.287 |
-1.538 |
8 |
O4' |
O |
O4* |
N |
N |
N |
0 |
-0.064 |
-0.383 |
-0.538 |
9 |
C3' |
C |
C3* |
S |
N |
N |
0 |
-2.105 |
0.739 |
-0.969 |
10 |
O3' |
O |
O3* |
N |
N |
N |
0 |
-3.445 |
0.36 |
-1.287 |
11 |
C2' |
C |
C2* |
R |
N |
N |
0 |
-1.874 |
0.684 |
0.558 |
12 |
O2' |
O |
O2* |
N |
N |
N |
0 |
-3.065 |
0.271 |
1.231 |
13 |
C1' |
C |
C1* |
R |
N |
N |
0 |
-0.755 |
-0.367 |
0.729 |
14 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
0.158 |
0.029 |
1.803 |
15 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
1.265 |
0.813 |
1.672 |
16 |
N7 |
N |
N7 |
N |
Y |
N |
0 |
1.843 |
0.963 |
2.828 |
17 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
1.143 |
0.292 |
3.773 |
18 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
1.29 |
0.091 |
5.156 |
19 |
N6 |
N |
N6 |
N |
N |
N |
0 |
2.344 |
0.664 |
5.846 |
20 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
0.391 |
-0.656 |
5.787 |
21 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-0.617 |
-1.206 |
5.136 |
22 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-0.792 |
-1.051 |
3.841 |
23 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
0.056 |
-0.32 |
3.126 |
24 |
HOP3 |
H |
3HOP |
N |
N |
N |
0 |
2.448 |
-0.755 |
-6.142 |
25 |
HOP2 |
H |
2HOP |
N |
N |
N |
0 |
-0.552 |
-0.879 |
-5.902 |
26 |
H5' |
H |
1H5* |
N |
N |
N |
0 |
-1.319 |
0.301 |
-3.599 |
27 |
H5'' |
H |
2H5* |
N |
N |
N |
0 |
-0.052 |
1.182 |
-2.712 |
28 |
H4' |
H |
H4* |
N |
N |
N |
0 |
-1.586 |
-1.254 |
-1.677 |
29 |
H3' |
H |
H3* |
N |
N |
N |
0 |
-1.89 |
1.736 |
-1.353 |
30 |
HO3' |
H |
H3T |
N |
N |
Y |
0 |
-4.024 |
1.035 |
-0.908 |
31 |
H2' |
H |
H2* |
N |
N |
N |
0 |
-1.543 |
1.654 |
0.93 |
32 |
HO2' |
H |
2HO* |
N |
N |
N |
0 |
-3.74 |
0.936 |
1.037 |
33 |
H1' |
H |
H1* |
N |
N |
N |
0 |
-1.185 |
-1.346 |
0.94 |
34 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.611 |
1.246 |
0.745 |
35 |
H61 |
H |
1H6 |
N |
N |
N |
0 |
2.432 |
0.522 |
6.801 |
36 |
H62 |
H |
2H6 |
N |
N |
N |
0 |
2.996 |
1.205 |
5.374 |
37 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.325 |
-1.807 |
5.688 |
A : Chemical Bonds
Total Number of Bonds: 39
A : Used in PDB Entries
Total Number of PDB Entries: 30
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
A |
1bkx |
Bound ligand
|
1 |
1 |
A |
1cvj |
Bound ligand
|
8 |
1 |
A |
1exd |
Bound ligand
|
1 |
1 |
A |
3fit |
Bound ligand
|
1 |
1 |
A |
3j7y |
Bound ligand
|
1 |
1 |
A |
3ra8 |
Bound ligand
|
1 |
1 |
A |
3raa |
Bound ligand
|
1 |
1 |
A |
4k9a |
Bound ligand
|
1 |
1 |
A |
4k9b |
Bound ligand
|
1 |
1 |
A |
4lfz |
Bound ligand
|
1 |
1 |
A |
4m30 |
Bound ligand
|
2 |
1 |
A |
4u3n |
Bound ligand
|
2 |
1 |
A |
5d4d |
Bound ligand
|
1 |
1 |
A |
5fdu |
Bound ligand
|
2 |
1 |
A |
5fdv |
Bound ligand
|
1 |
1 |
A |
5gtd |
Bound ligand
|
2 |
1 |
A |
5lmo |
Bound ligand
|
3 |
1 |
A |
5o4z |
Bound ligand
|
2 |
1 |
A |
5xsp |
Bound ligand
|
4 |
1 |
A |
6aek |
Bound ligand
|
1 |
1 |
A |
6nmm |
Bound ligand
|
6 |
1 |
A |
6nmn |
Bound ligand
|
2 |
1 |
A |
6of6 |
Bound ligand
|
1 |
1 |
A |
6qul |
Bound ligand
|
1 |
1 |
A |
7bum |
Bound ligand
|
2 |
1 |
A |
7kl3 |
Bound ligand
|
1 |
1 |
A |
7oic |
Bound ligand
|
1 |
1 |
A |
7pd3 |
Bound ligand
|
54 |
1 |
A |
7v0w |
Bound ligand
|
2 |
1 |
A |
8gs2 |
Bound ligand
|
2 |
1 |
|