Chemical Components in the PDB

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PE0 : Summary

Code

PE0

One-letter code

X

Molecule name

PTERINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-aminopteridin-4(3H)-one
OpenEye OEToolkits 1.5.0 2-amino-3H-pteridin-4-one

Formula

C6 H5 N5 O

Formal charge

0

Molecular weight

163.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2nccnc2N=C(N1)N
SMILES CACTVS 3.341 NC1=Nc2nccnc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1cnc2c(n1)C(=O)NC(=N2)N
Canonical SMILES CACTVS 3.341 NC1=Nc2nccnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cnc2c(n1)C(=O)NC(=N2)N

IUPAC InChI

InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)

IUPAC InChI key

HNXQXTQTPAJEJL-UHFFFAOYSA-N
PE0

wwPDB Information

Atom count

17 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned