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0FU : Summary
Code ![](/pdbe/static/images/help.png)
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0FU
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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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2,5,6-triaminopyrimidin-4-ol
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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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C4 H7 N5 O
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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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141.131 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c(N)c(N)c(O)nc1N |
SMILES
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CACTVS |
3.370 |
Nc1nc(N)c(N)c(O)n1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1(c(nc(nc1O)N)N)N |
Canonical SMILES
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CACTVS |
3.370 |
Nc1nc(N)c(N)c(O)n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1(c(nc(nc1O)N)N)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SYEYEGBZVSWYPK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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17 (10 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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2012-01-04
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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0FU : Atoms of Molecule
Total Number of Atoms: 17
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
0.361 |
1.184 |
0.021 |
2 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-0.968 |
1.153 |
0.015 |
3 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-1.621 |
0.001 |
0.002 |
4 |
NAA |
N |
NAA |
N |
N |
N |
0 |
-3.007 |
0.012 |
-0.004 |
5 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-0.986 |
-1.161 |
-0.007 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
0.344 |
-1.211 |
-0.003 |
7 |
NAB |
N |
NAB |
N |
N |
N |
0 |
1.003 |
-2.433 |
-0.012 |
8 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
1.067 |
-0.016 |
0.012 |
9 |
NAC |
N |
NAC |
N |
N |
N |
0 |
2.475 |
-0.025 |
0.011 |
10 |
O4 |
O |
O4 |
N |
N |
N |
0 |
1.021 |
2.37 |
0.029 |
11 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.499 |
-0.825 |
-0.015 |
12 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.486 |
0.855 |
0.002 |
13 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.494 |
-3.259 |
-0.022 |
14 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.973 |
-2.462 |
-0.008 |
15 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.965 |
0.812 |
0.016 |
16 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.954 |
-0.868 |
0.004 |
17 |
H71 |
H |
H71 |
N |
N |
N |
0 |
1.212 |
2.72 |
-0.851 |
0FU : Chemical Bonds
Total Number of Bonds: 17
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C4 |
C5 |
C |
C |
doub |
1.39 |
N |
Y |
2 |
N3 |
C4 |
N |
C |
sing |
1.33 |
N |
Y |
3 |
C2 |
N1 |
C |
N |
sing |
1.32 |
N |
Y |
4 |
C2 |
N3 |
C |
N |
doub |
1.32 |
N |
Y |
5 |
NAA |
C2 |
N |
C |
sing |
1.39 |
N |
N |
6 |
N1 |
C6 |
N |
C |
doub |
1.33 |
N |
Y |
7 |
C6 |
NAB |
C |
N |
sing |
1.39 |
N |
N |
8 |
C6 |
C5 |
C |
C |
sing |
1.4 |
N |
Y |
9 |
C5 |
NAC |
C |
N |
sing |
1.41 |
N |
N |
10 |
C4 |
O4 |
C |
O |
sing |
1.36 |
N |
N |
11 |
NAA |
H1 |
N |
H |
sing |
0.97 |
N |
N |
12 |
NAA |
H2 |
N |
H |
sing |
0.97 |
N |
N |
13 |
NAB |
H3 |
N |
H |
sing |
0.97 |
N |
N |
14 |
NAB |
H4 |
N |
H |
sing |
0.97 |
N |
N |
15 |
NAC |
H7 |
N |
H |
sing |
0.97 |
N |
N |
16 |
NAC |
H8 |
N |
H |
sing |
0.97 |
N |
N |
17 |
O4 |
H71 |
O |
H |
sing |
0.97 |
N |
N |
0FU : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0FU |
3v0r ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724242856652) |
Bound ligand
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3 |
1 |
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