|
GNP : Summary
Code
|
GNP
|
One-letter code
|
X
|
Molecule name
|
PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
|
Systematic names
|
|
Formula
|
C10 H17 N6 O13 P3
|
Formal charge
|
0
|
Molecular weight
|
522.196 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O |
SMILES
|
CACTVS |
3.341 |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N |
Canonical SMILES
|
CACTVS |
3.341 |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N |
|
IUPAC InChI | InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 |
IUPAC InChI key | UQABYHGXWYXDTK-UUOKFMHZSA-N |
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wwPDB Information |
Atom count
|
49 (32 without Hydrogen)
|
Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
|
Type code
|
HETAIN
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Is modified
|
No
|
Standard parent
|
Not Assigned
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Defined at
|
1999-07-08
|
Last modified at
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2011-06-04
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Status
|
Released
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Obsoleted
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Not Assigned
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|
|
GNP : Atoms of Molecule
Total Number of Atoms: 49
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
PG |
P |
PG |
N |
N |
N |
0 |
-1.231 |
-0.295 |
7.212 |
2 |
O1G |
O |
O1G |
N |
N |
N |
0 |
-1.759 |
1.078 |
7.063 |
3 |
O2G |
O |
O2G |
N |
N |
N |
0 |
-2.158 |
-1.118 |
8.24 |
4 |
O3G |
O |
O3G |
N |
N |
N |
0 |
0.274 |
-0.234 |
7.778 |
5 |
N3B |
N |
N3B |
N |
N |
N |
0 |
-1.236 |
-1.064 |
5.714 |
6 |
PB |
P |
PB |
R |
N |
N |
0 |
-0.252 |
-0.151 |
4.699 |
7 |
O1B |
O |
O1B |
N |
N |
N |
0 |
-0.795 |
1.221 |
4.589 |
8 |
O2B |
O |
O2B |
N |
N |
N |
0 |
1.237 |
-0.091 |
5.307 |
9 |
O3A |
O |
O3A |
N |
N |
N |
0 |
-0.209 |
-0.83 |
3.24 |
10 |
PA |
P |
PA |
S |
N |
N |
0 |
0.744 |
0.089 |
2.326 |
11 |
O1A |
O |
O1A |
N |
N |
N |
0 |
0.185 |
1.458 |
2.252 |
12 |
O2A |
O |
O2A |
N |
N |
N |
0 |
2.216 |
0.145 |
2.974 |
13 |
O5' |
O |
O5* |
N |
N |
N |
0 |
0.832 |
-0.534 |
0.845 |
14 |
C5' |
C |
C5* |
N |
N |
N |
0 |
1.688 |
0.322 |
0.086 |
15 |
C4' |
C |
C4* |
R |
N |
N |
0 |
1.815 |
-0.217 |
-1.339 |
16 |
O4' |
O |
O4* |
N |
N |
N |
0 |
0.524 |
-0.237 |
-1.986 |
17 |
C3' |
C |
C3* |
S |
N |
N |
0 |
2.674 |
0.734 |
-2.202 |
18 |
O3' |
O |
O3* |
N |
N |
N |
0 |
4.018 |
0.258 |
-2.285 |
19 |
C2' |
C |
C2* |
R |
N |
N |
0 |
1.997 |
0.695 |
-3.592 |
20 |
O2' |
O |
O2* |
N |
N |
N |
0 |
2.904 |
0.196 |
-4.577 |
21 |
C1' |
C |
C1* |
R |
N |
N |
0 |
0.808 |
-0.272 |
-3.402 |
22 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
-0.352 |
0.188 |
-4.166 |
23 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-1.315 |
1.051 |
-3.73 |
24 |
N7 |
N |
N7 |
N |
Y |
N |
0 |
-2.196 |
1.24 |
-4.668 |
25 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-1.853 |
0.512 |
-5.759 |
26 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-2.423 |
0.33 |
-7.041 |
27 |
O6 |
O |
O6 |
N |
N |
N |
0 |
-3.453 |
0.902 |
-7.354 |
28 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-1.794 |
-0.489 |
-7.912 |
29 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-0.646 |
-1.129 |
-7.549 |
30 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-0.033 |
-1.96 |
-8.453 |
31 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-0.107 |
-0.968 |
-6.361 |
32 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-0.67 |
-0.168 |
-5.449 |
33 |
HOG2 |
H |
2HOG |
N |
N |
N |
0 |
-2.127 |
-0.645 |
9.083 |
34 |
HOG3 |
H |
3HOG |
N |
N |
N |
0 |
0.579 |
-1.147 |
7.86 |
35 |
HNB3 |
H |
3HNB |
N |
N |
N |
0 |
-2.175 |
-0.988 |
5.353 |
36 |
HOB2 |
H |
2HOB |
N |
N |
N |
0 |
1.553 |
-1.004 |
5.362 |
37 |
HOA2 |
H |
2HOA |
N |
N |
N |
0 |
2.543 |
-0.764 |
3.004 |
38 |
H5'2 |
H |
2H5* |
N |
N |
N |
0 |
1.265 |
1.326 |
0.058 |
39 |
H5'1 |
H |
1H5* |
N |
N |
N |
0 |
2.673 |
0.356 |
0.551 |
40 |
H4' |
H |
H4* |
N |
N |
N |
0 |
2.251 |
-1.216 |
-1.329 |
41 |
H3' |
H |
H3* |
N |
N |
N |
0 |
2.652 |
1.744 |
-1.793 |
42 |
HO3' |
H |
*HO3 |
N |
N |
N |
0 |
4.505 |
0.889 |
-2.833 |
43 |
H2' |
H |
H2* |
N |
N |
N |
0 |
1.639 |
1.686 |
-3.871 |
44 |
HO2' |
H |
*HO2 |
N |
N |
N |
0 |
3.651 |
0.81 |
-4.606 |
45 |
H1' |
H |
H1* |
N |
N |
N |
0 |
1.087 |
-1.281 |
-3.708 |
46 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.341 |
1.509 |
-2.752 |
47 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
-2.166 |
-0.63 |
-8.797 |
48 |
HN21 |
H |
1HN2 |
N |
N |
N |
0 |
0.786 |
-2.419 |
-8.21 |
49 |
HN22 |
H |
2HN2 |
N |
N |
N |
0 |
-0.421 |
-2.092 |
-9.332 |
GNP : Chemical Bonds
Total Number of Bonds: 51
GNP : Used in PDB Entries
Total Number of PDB Entries: 660
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