Chemical Components in the PDB

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QOL : Summary

Code

QOL

One-letter code

X

Molecule name

8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carboxylic acid

Formula

C14 H16 N2 O5

Formal charge

0

Molecular weight

292.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc(nc2c(c1)N)C(=O)O)OCC(CO)CO
Canonical SMILES CACTVS 3.385 Nc1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc(nc2c(c1)N)C(=O)O)OCC(CO)CO

IUPAC InChI

InChI=1S/C14H16N2O5/c15-10-3-1-2-9-12(21-7-8(5-17)6-18)4-11(14(19)20)16-13(9)10/h1-4,8,17-18H,5-7,15H2,(H,19,20)

IUPAC InChI key

XJOGBGMOAHLDPT-UHFFFAOYSA-N
QOL

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-03

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned