Chemical Components in the PDB

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HHR : Summary

Code

HHR

One-letter code

X

Molecule name

6-HYDROXYMETHYLPTERIN

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-6-(hydroxymethyl)pteridin-4(3H)-one
OpenEye OEToolkits 1.5.0 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one

Formula

C7 H7 N5 O2

Formal charge

0

Molecular weight

193.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2nc(cnc2N=C(N1)N)CO
SMILES CACTVS 3.341 NC1=Nc2ncc(CO)nc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1c(nc2c(n1)N=C(NC2=O)N)CO
Canonical SMILES CACTVS 3.341 NC1=Nc2ncc(CO)nc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(nc2c(n1)N=C(NC2=O)N)CO

IUPAC InChI

InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)

IUPAC InChI key

XGWIBNWDLMIPNF-UHFFFAOYSA-N
HHR

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-07-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned