Chemical Components in the PDB

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0FU : Summary

Code

0FU

One-letter code

X

Molecule name

2,5,6-triaminopyrimidin-4-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,5,6-triaminopyrimidin-4-ol
OpenEye OEToolkits 1.7.6 2,5,6-tris(azanyl)pyrimidin-4-ol

Formula

C4 H7 N5 O

Formal charge

0

Molecular weight

141.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)c(N)c(O)nc1N
SMILES CACTVS 3.370 Nc1nc(N)c(N)c(O)n1
SMILES OpenEye OEToolkits 1.7.6 c1(c(nc(nc1O)N)N)N
Canonical SMILES CACTVS 3.370 Nc1nc(N)c(N)c(O)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1(c(nc(nc1O)N)N)N

IUPAC InChI

InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)

IUPAC InChI key

SYEYEGBZVSWYPK-UHFFFAOYSA-N
0FU

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



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 Bound ligand 3 1