Chemical Components in the PDB

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QIJ : Summary

Code

QIJ

One-letter code

X

Molecule name

4-amino-8-methylpteridine-2,7(1H,8H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-8-methylpteridine-2,7(1H,8H)-dione
OpenEye OEToolkits 2.0.7 4-azanyl-8-methyl-1~{H}-pteridine-2,7-dione

Formula

C7 H7 N5 O2

Formal charge

0

Molecular weight

193.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC2=C(N=CC(=O)N2C)C(N)=N1
SMILES CACTVS 3.385 CN1C(=O)C=NC2=C1NC(=O)N=C2N
SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C=NC2=C1NC(=O)N=C2N
Canonical SMILES CACTVS 3.385 CN1C(=O)C=NC2=C1NC(=O)N=C2N
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C=NC2=C1NC(=O)N=C2N

IUPAC InChI

InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(8)10-7(14)11-6(4)12/h2H,1H3,(H3,8,10,11,14)

IUPAC InChI key

IIYMXMJOUCDTSZ-UHFFFAOYSA-N
QIJ

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

2022-06-12

Last modified at

2022-11-25

Status

Released

Obsoleted

Not Assigned