Chemical Components in the PDB

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QZ1 : Summary

Code

QZ1

One-letter code

X

Molecule name

2-fluoro-6-[(3-hexylphenyl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-6-[(3-hexylphenyl)amino]benzoic acid
OpenEye OEToolkits 2.0.7 2-fluoranyl-6-[(3-hexylphenyl)amino]benzoic acid

Formula

C19 H22 F N O2

Formal charge

0

Molecular weight

315.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(c(F)c1)C(O)=O)Nc2cccc(c2)CCCCCC
SMILES CACTVS 3.385 CCCCCCc1cccc(Nc2cccc(F)c2C(O)=O)c1
SMILES OpenEye OEToolkits 2.0.7 CCCCCCc1cccc(c1)Nc2cccc(c2C(=O)O)F
Canonical SMILES CACTVS 3.385 CCCCCCc1cccc(Nc2cccc(F)c2C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCc1cccc(c1)Nc2cccc(c2C(=O)O)F

IUPAC InChI

InChI=1S/C19H22FNO2/c1-2-3-4-5-8-14-9-6-10-15(13-14)21-17-12-7-11-16(20)18(17)19(22)23/h6-7,9-13,21H,2-5,8H2,1H3,(H,22,23)

IUPAC InChI key

QLXYHXDPYBBBIM-UHFFFAOYSA-N
QZ1

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-15

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned