|
PH2 : Summary
Code
|
PH2
|
One-letter code
|
X
|
Molecule name
|
2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
|
Systematic names
|
|
Formula
|
C7 H9 N5 O2
|
Formal charge
|
0
|
Molecular weight
|
195.179 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1NC(=NC=2NCC(=NC1=2)CO)N |
SMILES
|
CACTVS |
3.341 |
NC1=NC2=C(N=C(CO)CN2)C(=O)N1 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1C(=NC2=C(N1)N=C(NC2=O)N)CO |
Canonical SMILES
|
CACTVS |
3.341 |
NC1=NC2=C(N=C(CO)CN2)C(=O)N1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1C(=NC2=C(N1)N=C(NC2=O)N)CO |
|
IUPAC InChI | InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) |
IUPAC InChI key | CQQNNQTXUGLUEV-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
23 (14 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|