Chemical Components in the PDB

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HQA : Summary

Code

HQA

One-letter code

A

Molecule name

3-(8-hydroxyquinolin-3-yl)-L-alanine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(8-hydroxyquinolin-3-yl)-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(8-hydroxyquinolin-3-yl)propanoic acid

Formula

C12 H12 N2 O3

Formal charge

0

Molecular weight

232.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1cc2cccc(O)c2nc1
SMILES CACTVS 3.341 N[CH](Cc1cnc2c(O)cccc2c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc2cc(cnc2c(c1)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1cnc2c(O)cccc2c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cc(cnc2c(c1)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C12H12N2O3/c13-9(12(16)17)5-7-4-8-2-1-3-10(15)11(8)14-6-7/h1-4,6,9,15H,5,13H2,(H,16,17)/t9-/m0/s1

IUPAC InChI key

XLOULZPUVVVWES-VIFPVBQESA-N
HQA

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

2008-12-10

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned