Chemical Components in the PDB

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UN9 : Summary

Code

UN9

One-letter code

X

Molecule name

N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine
OpenEye OEToolkits 1.5.0 2-[(1-chloro-4-hydroxy-isoquinolin-3-yl)carbonylamino]ethanoic acid

Formula

C12 H9 Cl N2 O4

Formal charge

0

Molecular weight

280.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
SMILES CACTVS 3.341 OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O

IUPAC InChI

InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)

IUPAC InChI key

OUQVKRKGTAUJQA-UHFFFAOYSA-N
UN9

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

2006-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned