Chemical Components in the PDB

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HHS : Summary

Code

HHS

One-letter code

X

Molecule name

6-CARBOXYPTERIN

Synonyms

2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
OpenEye OEToolkits 1.5.0 2-amino-4-oxo-3H-pteridine-6-carboxylic acid

Formula

C7 H5 N5 O3

Formal charge

0

Molecular weight

207.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1nc2C(=O)NC(=Nc2nc1)N
SMILES CACTVS 3.341 NC1=Nc2ncc(nc2C(=O)N1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(nc2c(n1)N=C(NC2=O)N)C(=O)O
Canonical SMILES CACTVS 3.341 NC1=Nc2ncc(nc2C(=O)N1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(nc2c(n1)N=C(NC2=O)N)C(=O)O

IUPAC InChI

InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

IUPAC InChI key

QABAUCFGPWONOG-UHFFFAOYSA-N
HHS

wwPDB Information

Atom count

20 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-12

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned