Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QLA : Summary

Code

QLA

One-letter code

X

Molecule name

2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione
OpenEye OEToolkits 2.0.7 2-[(4-fluorophenyl)amino]-3-oxidanyl-naphthalene-1,4-dione

Formula

C16 H10 F N O3

Formal charge

0

Molecular weight

283.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(c3c(C(C(=C1O)Nc2ccc(cc2)F)=O)cccc3)=O
SMILES CACTVS 3.385 OC1=C(Nc2ccc(F)cc2)C(=O)c3ccccc3C1=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)C(=C(C2=O)O)Nc3ccc(cc3)F
Canonical SMILES CACTVS 3.385 OC1=C(Nc2ccc(F)cc2)C(=O)c3ccccc3C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)C(=C(C2=O)O)Nc3ccc(cc3)F

IUPAC InChI

InChI=1S/C16H10FNO3/c17-9-5-7-10(8-6-9)18-13-14(19)11-3-1-2-4-12(11)15(20)16(13)21/h1-8,18,21H

IUPAC InChI key

AVGHWZUEYVXFON-UHFFFAOYSA-N
QLA

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-14

Last modified at

2020-05-22

Status

Released

Obsoleted

Not Assigned