|
6MS : Summary
Code
|
6MS
|
One-letter code
|
X
|
Molecule name
|
[6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid
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Systematic names
|
|
Formula
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C11 H18 N5 O4 P
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Formal charge
|
0
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Molecular weight
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315.265 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
C(CCCCCP(O)(=O)O)n2c1N=C(NC(=O)c1nc2)N |
SMILES
|
CACTVS |
3.385 |
NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N |
Canonical SMILES
|
CACTVS |
3.385 |
NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N |
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IUPAC InChI | InChI=1S/C11H18N5O4P/c12-11-14-9-8(10(17)15-11)13-7-16(9)5-3-1-2-4-6-21(18,19)20/h7H,1-6H2,(H2,18,19,20)(H3,12,14,15,17) |
IUPAC InChI key | CULYTKHWSUTBGY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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39 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
|
No
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Standard parent
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Not Assigned
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Defined at
|
2016-05-09
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Last modified at
|
2020-06-17
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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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6MS : Atoms of Molecule
Total Number of Atoms: 39
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C12 |
C |
C1 |
N |
N |
N |
0 |
1.272 |
1.111 |
-1.149 |
2 |
P18 |
P |
P1 |
N |
N |
N |
0 |
-6.225 |
-0.29 |
0.147 |
3 |
O01 |
O |
O1 |
N |
N |
N |
0 |
6.716 |
0.388 |
1.088 |
4 |
C02 |
C |
C2 |
N |
N |
N |
0 |
5.703 |
-0.071 |
0.589 |
5 |
N03 |
N |
N1 |
N |
N |
N |
0 |
5.588 |
-1.396 |
0.352 |
6 |
C04 |
C |
C3 |
N |
N |
N |
0 |
4.451 |
-1.899 |
-0.207 |
7 |
N05 |
N |
N2 |
N |
N |
N |
0 |
4.362 |
-3.25 |
-0.436 |
8 |
N06 |
N |
N3 |
N |
N |
N |
0 |
3.437 |
-1.129 |
-0.532 |
9 |
C07 |
C |
C4 |
N |
Y |
N |
0 |
3.479 |
0.193 |
-0.327 |
10 |
C08 |
C |
C5 |
N |
Y |
N |
0 |
4.618 |
0.769 |
0.248 |
11 |
N09 |
N |
N4 |
N |
Y |
N |
0 |
4.391 |
2.103 |
0.339 |
12 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
3.211 |
2.372 |
-0.136 |
13 |
N11 |
N |
N5 |
N |
Y |
N |
0 |
2.607 |
1.222 |
-0.555 |
14 |
C13 |
C |
C7 |
N |
N |
N |
0 |
0.256 |
0.768 |
-0.058 |
15 |
C14 |
C |
C8 |
N |
N |
N |
0 |
-1.138 |
0.651 |
-0.677 |
16 |
C15 |
C |
C9 |
N |
N |
N |
0 |
-2.154 |
0.308 |
0.414 |
17 |
C16 |
C |
C10 |
N |
N |
N |
0 |
-3.548 |
0.192 |
-0.206 |
18 |
C17 |
C |
C11 |
N |
N |
N |
0 |
-4.564 |
-0.152 |
0.885 |
19 |
O19 |
O |
O2 |
N |
N |
N |
0 |
-6.681 |
1.145 |
-0.422 |
20 |
O20 |
O |
O3 |
N |
N |
N |
0 |
-6.193 |
-1.272 |
-0.96 |
21 |
O21 |
O |
O4 |
N |
N |
N |
0 |
-7.272 |
-0.779 |
1.268 |
22 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.0 |
2.06 |
-1.612 |
23 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.274 |
0.325 |
-1.904 |
24 |
H3 |
H |
H3 |
N |
N |
N |
0 |
5.101 |
-3.831 |
-0.2 |
25 |
H4 |
H |
H4 |
N |
N |
N |
0 |
3.559 |
-3.622 |
-0.833 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.772 |
3.358 |
-0.186 |
27 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.527 |
-0.181 |
0.406 |
28 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.254 |
1.554 |
0.697 |
29 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.41 |
1.6 |
-1.141 |
30 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-1.136 |
-0.135 |
-1.432 |
31 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.883 |
-0.64 |
0.878 |
32 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.157 |
1.094 |
1.169 |
33 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.82 |
1.14 |
-0.669 |
34 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.546 |
-0.594 |
-0.961 |
35 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.567 |
0.634 |
1.64 |
36 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-4.293 |
-1.1 |
1.349 |
37 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-6.724 |
1.839 |
0.25 |
38 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-8.178 |
-0.875 |
0.945 |
39 |
H5 |
H |
H5 |
N |
N |
N |
0 |
6.318 |
-1.993 |
0.581 |
6MS : Chemical Bonds
Total Number of Bonds: 40
6MS : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
6MS |
5jsq |
Bound ligand
|
2 |
1 |
|