Chemical Components in the PDB

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44W : Summary

Code

44W

One-letter code

X

Molecule name

2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one
OpenEye OEToolkits 1.9.2 2-azanyl-6-methyl-7,8-dihydro-3H-pteridin-4-one

Formula

C7 H9 N5 O

Formal charge

0

Molecular weight

179.179 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=2N=C(CNC=2N=C(N)N1)C
SMILES CACTVS 3.385 CC1=NC2=C(NC1)N=C(N)NC2=O
SMILES OpenEye OEToolkits 1.9.2 CC1=NC2=C(NC1)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 CC1=NC2=C(NC1)N=C(N)NC2=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC1=NC2=C(NC1)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)

IUPAC InChI key

ZGSZMKMOKGLFHK-UHFFFAOYSA-N
44W

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-05

Last modified at

2016-02-19

Status

Released

Obsoleted

Not Assigned