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P25 : Summary
Code
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P25
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One-letter code
|
X
|
Molecule name
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PENTYL TRIHYDROGEN DIPHOSPHATE
|
Systematic names
|
|
Formula
|
C5 H14 O7 P2
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Formal charge
|
0
|
Molecular weight
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248.108 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=P(OP(=O)(OCCCCC)O)(O)O |
SMILES
|
CACTVS |
3.341 |
CCCCCO[P](O)(=O)O[P](O)(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCCCOP(=O)(O)OP(=O)(O)O |
Canonical SMILES
|
CACTVS |
3.341 |
CCCCCO[P@](O)(=O)O[P](O)(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCCCO[P@@](=O)(O)OP(=O)(O)O |
|
IUPAC InChI | InChI=1S/C5H14O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h2-5H2,1H3,(H,9,10)(H2,6,7,8) |
IUPAC InChI key | VFFCVKZHJFIUBM-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
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28 (14 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
|
Not Assigned
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Defined at
|
2004-07-01
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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|
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P25 : Atoms of Molecule
Total Number of Atoms: 28
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C4 |
N |
N |
N |
0 |
5.735 |
0.272 |
0.445 |
2 |
CM4 |
C |
CM4 |
N |
N |
N |
0 |
6.896 |
0.125 |
-0.539 |
3 |
C5 |
C |
C5 |
N |
N |
N |
0 |
4.413 |
0.022 |
-0.284 |
4 |
C6 |
C |
C6 |
N |
N |
N |
0 |
3.251 |
0.169 |
0.701 |
5 |
C7 |
C |
C7 |
N |
N |
N |
0 |
1.93 |
-0.082 |
-0.029 |
6 |
O7 |
O |
O7 |
N |
N |
N |
0 |
0.845 |
0.056 |
0.891 |
7 |
PA |
P |
PA |
R |
N |
N |
0 |
-0.507 |
-0.219 |
0.061 |
8 |
O1A |
O |
O1A |
N |
N |
N |
0 |
-0.561 |
0.688 |
-1.108 |
9 |
O2A |
O |
O2A |
N |
N |
N |
0 |
-0.524 |
-1.748 |
-0.446 |
10 |
O3A |
O |
O3A |
N |
N |
N |
0 |
-1.782 |
0.047 |
1.007 |
11 |
PB |
P |
PB |
N |
N |
N |
0 |
-3.065 |
0.149 |
0.04 |
12 |
O1B |
O |
O1B |
N |
N |
N |
0 |
-3.021 |
-0.944 |
-0.956 |
13 |
O2B |
O |
O2B |
N |
N |
N |
0 |
-4.409 |
0.021 |
0.918 |
14 |
O3B |
O |
O3B |
N |
N |
N |
0 |
-3.054 |
1.569 |
-0.72 |
15 |
H41 |
H |
1H4 |
N |
N |
N |
0 |
5.848 |
-0.453 |
1.251 |
16 |
H42 |
H |
2H4 |
N |
N |
N |
0 |
5.735 |
1.28 |
0.861 |
17 |
HM41 |
H |
1HM4 |
N |
N |
N |
0 |
7.838 |
0.303 |
-0.02 |
18 |
HM42 |
H |
2HM4 |
N |
N |
N |
0 |
6.896 |
-0.883 |
-0.955 |
19 |
HM43 |
H |
3HM4 |
N |
N |
N |
0 |
6.783 |
0.85 |
-1.345 |
20 |
H51 |
H |
1H5 |
N |
N |
N |
0 |
4.3 |
0.747 |
-1.09 |
21 |
H52 |
H |
2H5 |
N |
N |
N |
0 |
4.412 |
-0.986 |
-0.699 |
22 |
H61 |
H |
1H6 |
N |
N |
N |
0 |
3.364 |
-0.557 |
1.507 |
23 |
H62 |
H |
2H6 |
N |
N |
N |
0 |
3.252 |
1.176 |
1.116 |
24 |
H71 |
H |
1H7 |
N |
N |
N |
0 |
1.817 |
0.644 |
-0.835 |
25 |
H72 |
H |
2H7 |
N |
N |
N |
0 |
1.929 |
-1.089 |
-0.444 |
26 |
H2A |
H |
H2A |
N |
N |
N |
0 |
-0.488 |
-2.304 |
0.344 |
27 |
H2B |
H |
H2B |
N |
N |
N |
0 |
-5.152 |
0.087 |
0.302 |
28 |
H3B |
H |
H3B |
N |
N |
N |
0 |
-3.084 |
2.252 |
-0.036 |
P25 : Chemical Bonds
Total Number of Bonds: 27
P25 : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
P25 |
1t9b |
Bound ligand
|
1 |
1 |
P25 |
1t9d |
Bound ligand
|
2 |
1 |
|