Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2PH : Summary

Code

2PH

One-letter code

X

Molecule name

[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0 (2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methyl phosphono hydrogen phosphate

Formula

C7 H11 N5 O8 P2

Formal charge

0

Molecular weight

355.138 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCC1=NC=2C(=O)NC(=NC=2NC1)N
SMILES CACTVS 3.341 NC1=NC2=C(N=C(CN2)CO[P](O)(=O)O[P](O)(O)=O)C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 NC1=NC2=C(N=C(CN2)CO[P@](O)(=O)O[P](O)(O)=O)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C(=NC2=C(N1)N=C(NC2=O)N)CO[P@@](=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)

IUPAC InChI key

FCQGJGLSOWZZON-UHFFFAOYSA-N
2PH

wwPDB Information

Atom count

33 (22 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