Chemical Components in the PDB

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PH2 : Summary

Code

PH2

One-letter code

X

Molecule name

2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4(3H)-one
OpenEye OEToolkits 1.5.0 2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one

Formula

C7 H9 N5 O2

Formal charge

0

Molecular weight

195.179 Da

SMILES

TypeProgramVersionDescriptor
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
PH2

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