Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2K8 : Summary

Code

2K8

One-letter code

X

Molecule name

(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid

Synonyms

6-carboxy-5,6,7,8-tetrahydropterin

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid
OpenEye OEToolkits 1.7.6 (6R)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-3H-pteridine-6-carboxylic acid

Formula

C7 H9 N5 O3

Formal charge

0

Molecular weight

211.178 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2NC1=C(N=C(N)NC1=O)NC2
SMILES CACTVS 3.385 NC1=NC2=C(N[CH](CN2)C(O)=O)C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 C1C(NC2=C(N1)N=C(NC2=O)N)C(=O)O
Canonical SMILES CACTVS 3.385 NC1=NC2=C(N[C@H](CN2)C(O)=O)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H](NC2=C(N1)N=C(NC2=O)N)C(=O)O

IUPAC InChI

InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/t2-/m1/s1

IUPAC InChI key

QSIYONWVWDSRRO-UWTATZPHSA-N
2K8

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-14

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned