Chemical Components in the PDB

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2KA : Summary

Code

2KA

One-letter code

X

Molecule name

2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
OpenEye OEToolkits 1.7.6 2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylic acid

Formula

C7 H6 N4 O3

Formal charge

0

Molecular weight

194.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cnc2N=C(N)NC(=O)c12
SMILES CACTVS 3.385 NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1c(c2c([nH]1)N=C(NC2=O)N)C(=O)O
Canonical SMILES CACTVS 3.385 NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(c2c([nH]1)N=C(NC2=O)N)C(=O)O

IUPAC InChI

InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)

IUPAC InChI key

XIUIRSLBMMTDSK-UHFFFAOYSA-N
2KA

wwPDB Information

Atom count

20 (14 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

2013-12-20

Status

Released

Obsoleted

Not Assigned