Chemical Components in the PDB

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HJK : Summary

Code

HJK

One-letter code

X

Molecule name

2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid

Formula

C13 H11 N5 O2

Formal charge

0

Molecular weight

269.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O
Canonical SMILES CACTVS 3.385 Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O

IUPAC InChI

InChI=1S/C13H11N5O2/c14-13-17-10(11-12(18-13)16-6-15-11)8-3-1-2-7(4-8)5-9(19)20/h1-4,6H,5H2,(H,19,20)(H3,14,15,16,17,18)

IUPAC InChI key

XIKUCJUOFVMZHJ-UHFFFAOYSA-N
HJK

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-10

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned