Chemical Components in the PDB

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4HG : Summary

Code

4HG

One-letter code

X

Molecule name

N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(4-hydroxy-8-iodoisoquinolin-3-yl)carbonyl]glycine
OpenEye OEToolkits 1.5.0 2-[(4-hydroxy-8-iodo-isoquinolin-3-yl)carbonylamino]ethanoic acid

Formula

C12 H9 I N2 O4

Formal charge

0

Molecular weight

372.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CNC(=O)c2ncc1c(I)cccc1c2O
SMILES CACTVS 3.341 OC(=O)CNC(=O)c1ncc2c(I)cccc2c1O
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cnc(c2O)C(=O)NCC(=O)O)c(c1)I
Canonical SMILES CACTVS 3.341 OC(=O)CNC(=O)c1ncc2c(I)cccc2c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cnc(c2O)C(=O)NCC(=O)O)c(c1)I

IUPAC InChI

InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)

IUPAC InChI key

FUMNLXHPILGSLC-UHFFFAOYSA-N
4HG

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned