Chemical Components in the PDB

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WSD : Summary

Code

WSD

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
OpenEye OEToolkits 1.7.6 2-azanyl-6-ethanoyl-7,7-dimethyl-3,8-dihydropteridin-4-one

Formula

C10 H13 N5 O2

Formal charge

0

Molecular weight

235.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NC(=NC1=C2N=C(C(=O)C)C(N1)(C)C)N
SMILES CACTVS 3.385 CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C10H13N5O2/c1-4(16)6-10(2,3)15-7-5(12-6)8(17)14-9(11)13-7/h1-3H3,(H4,11,13,14,15,17)

IUPAC InChI key

WLVJPLIOOQQZAE-UHFFFAOYSA-N
WSD

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-20

Last modified at

2014-05-23

Status

Released

Obsoleted

Not Assigned