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EOW : Summary
Code ![](/pdbe/static/images/help.png)
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EOW
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate
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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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C11 H14 N O5 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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271.206 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(cnc(c1O)CCC#C)COP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(cnc(c1O)CCC#C)COP(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H14NO5P/c1-3-4-5-10-11(13)8(2)9(6-12-10)7-17-18(14,15)16/h1,6,13H,4-5,7H2,2H3,(H2,14,15,16) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HYSIPFHNUDKCJU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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32 (18 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-04-05
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Last modified at ![](/pdbe/static/images/help.png)
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2018-05-25
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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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EOW : Atoms of Molecule
Total Number of Atoms: 32
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O3P |
O |
O1 |
N |
N |
N |
0 |
-4.721 |
-0.395 |
-1.061 |
2 |
P |
P |
P1 |
N |
N |
N |
0 |
-4.044 |
0.478 |
0.111 |
3 |
O1P |
O |
O2 |
N |
N |
N |
0 |
-4.543 |
2.005 |
-0.001 |
4 |
O2P |
O |
O3 |
N |
N |
N |
0 |
-4.437 |
-0.074 |
1.427 |
5 |
O4P |
O |
O4 |
N |
N |
N |
0 |
-2.442 |
0.424 |
-0.037 |
6 |
C5A |
C |
C1 |
N |
N |
N |
0 |
-1.686 |
-0.778 |
0.121 |
7 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-0.222 |
-0.481 |
-0.081 |
8 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
0.197 |
0.805 |
-0.366 |
9 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
1.475 |
1.076 |
-0.545 |
10 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
0.719 |
-1.492 |
0.022 |
11 |
C4A |
C |
C5 |
N |
N |
N |
0 |
0.302 |
-2.905 |
0.337 |
12 |
C3 |
C |
C6 |
N |
Y |
N |
0 |
2.059 |
-1.171 |
-0.172 |
13 |
O3 |
O |
O5 |
N |
N |
N |
0 |
3.018 |
-2.129 |
-0.08 |
14 |
C2 |
C |
C7 |
N |
Y |
N |
0 |
2.402 |
0.142 |
-0.461 |
15 |
C2A |
C |
C8 |
N |
N |
N |
0 |
3.849 |
0.505 |
-0.674 |
16 |
C1 |
C |
C9 |
N |
N |
N |
0 |
4.479 |
0.896 |
0.664 |
17 |
C7 |
C |
C10 |
N |
N |
N |
0 |
5.892 |
1.25 |
0.456 |
18 |
C8 |
C |
C11 |
N |
N |
N |
0 |
7.02 |
1.533 |
0.29 |
19 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-4.507 |
-0.089 |
-1.953 |
20 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.5 |
2.113 |
0.079 |
21 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.84 |
-1.174 |
1.125 |
22 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.013 |
-1.512 |
-0.614 |
23 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-0.6 |
-2.89 |
0.949 |
24 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.531 |
1.599 |
-0.444 |
25 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.103 |
-3.441 |
-0.591 |
26 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.102 |
-3.407 |
0.882 |
27 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.21 |
-2.574 |
-0.917 |
28 |
H10 |
H |
H10 |
N |
N |
N |
0 |
4.38 |
-0.351 |
-1.09 |
29 |
H11 |
H |
H11 |
N |
N |
N |
0 |
3.914 |
1.345 |
-1.365 |
30 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.947 |
1.751 |
1.081 |
31 |
H13 |
H |
H13 |
N |
N |
N |
0 |
4.413 |
0.056 |
1.356 |
32 |
H14 |
H |
H14 |
N |
N |
N |
0 |
8.028 |
1.786 |
0.141 |
EOW : Chemical Bonds
Total Number of Bonds: 32
EOW : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EOW |
6g58 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724471045046) |
Bound ligand
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2 |
1 |
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