Chemical Components in the PDB

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HH2 : Summary

Code

HH2

One-letter code

X

Molecule name

6-HYDROXYMETHYLPTERIN-DIPHOSPHATE

Synonyms

[PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE

Systematic names

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

Formula

C7 H9 N5 O8 P2

Formal charge

0

Molecular weight

353.123 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCc1nc2C(=O)NC(=Nc2nc1)N
SMILES CACTVS 3.341 NC1=Nc2ncc(CO[P](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1c(nc2c(n1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 NC1=Nc2ncc(CO[P@@](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(nc2c(n1)N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)

IUPAC InChI key

AMDUVUKDRBIVAH-UHFFFAOYSA-N
HH2

wwPDB Information

Atom count

31 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-12-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned