Chemical Components in the PDB

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FWJ : Summary

Code

FWJ

One-letter code

X

Molecule name

2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.6 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

Formula

C21 H20 F N3 O3 S

Formal charge

0

Molecular weight

413.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CN(CCN1C(Cc2ccc(F)cc2)=O)S(c4c3ccncc3ccc4)(=O)=O
SMILES CACTVS 3.385 Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)F
Canonical SMILES CACTVS 3.385 Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)F

IUPAC InChI

InChI=1S/C21H20FN3O3S/c22-18-6-4-16(5-7-18)14-21(26)24-10-12-25(13-11-24)29(27,28)20-3-1-2-17-15-23-9-8-19(17)20/h1-9,15H,10-14H2

IUPAC InChI key

MVUOZWVYTYXUCV-UHFFFAOYSA-N
FWJ

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-23

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned