Chemical Components in the PDB

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B56 : Summary

Code

B56

One-letter code

X

Molecule name

2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid
OpenEye OEToolkits 1.5.0 2-amino-8-methyl-4-oxo-3,7-dihydropteridine-6-carboxylic acid

Formula

C8 H9 N5 O3

Formal charge

0

Molecular weight

223.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=NC=2N(CC(=NC1=2)C(=O)O)C)N
SMILES CACTVS 3.341 CN1CC(=NC2=C1N=C(N)NC2=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CN1CC(=NC2=C1N=C(NC2=O)N)C(=O)O
Canonical SMILES CACTVS 3.341 CN1CC(=NC2=C1N=C(N)NC2=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CC(=NC2=C1N=C(NC2=O)N)C(=O)O

IUPAC InChI

InChI=1S/C8H9N5O3/c1-13-2-3(7(15)16)10-4-5(13)11-8(9)12-6(4)14/h2H2,1H3,(H,15,16)(H3,9,11,12,14)

IUPAC InChI key

LLLLJZKILITAII-UHFFFAOYSA-N
B56

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned