Chemical Components in the PDB

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ROI : Summary

Code

ROI

One-letter code

X

Molecule name

7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN

Systematic names

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

Formula

C8 H11 N5 O2

Formal charge

0

Molecular weight

209.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=2N=C(O)C(NC=2N=C(N1)N)(C)C
SMILES CACTVS 3.341 CC1(C)NC2=C(N=C1O)C(=O)NC(=N2)N
SMILES OpenEye OEToolkits 1.5.0 CC1(C(=NC2=C(N1)N=C(NC2=O)N)O)C
Canonical SMILES CACTVS 3.341 CC1(C)NC2=C(N=C1O)C(=O)NC(=N2)N
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(C(=NC2=C(N1)N=C(NC2=O)N)O)C

IUPAC InChI

InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)

IUPAC InChI key

JMLQSLXEUWNWFI-UHFFFAOYSA-N
ROI

wwPDB Information

Atom count

26 (15 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