Chemical Components in the PDB

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B59 : Summary

Code

B59

One-letter code

X

Molecule name

1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde
OpenEye OEToolkits 1.5.0 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carbaldehyde

Formula

C9 H8 N4 O4

Formal charge

0

Molecular weight

236.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N(C(=O)N(C=2NC(=O)C(=NC1=2)C=O)C)C
SMILES CACTVS 3.341 CN1C(=O)N(C)C2=C(N=C(C=O)C(=O)N2)C1=O
SMILES OpenEye OEToolkits 1.5.0 CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C=O
Canonical SMILES CACTVS 3.341 CN1C(=O)N(C)C2=C(N=C(C=O)C(=O)N2)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C=O

IUPAC InChI

InChI=1S/C9H8N4O4/c1-12-6-5(8(16)13(2)9(12)17)10-4(3-14)7(15)11-6/h3H,1-2H3,(H,11,15)

IUPAC InChI key

LVJCGSZYPTZSMO-UHFFFAOYSA-N
B59

wwPDB Information

Atom count

25 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned