Chemical Components in the PDB

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F5Y : Summary

Code

F5Y

One-letter code

X

Molecule name

4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one
OpenEye OEToolkits 2.0.6 4-(5-ethylsulfonyl-2-methoxy-phenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

Formula

C23 H23 N3 O4 S

Formal charge

0

Molecular weight

437.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCS(=O)(=O)c1cc(c(cc1)OC)C2=CN(C)C(=O)c3c2cc(cc3)c4cn(nc4)C
SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(OC)c(c1)C2=CN(C)C(=O)c3ccc(cc23)c4cnn(C)c4
SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc(cc3)c4cnn(c4)C)C)OC
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(OC)c(c1)C2=CN(C)C(=O)c3ccc(cc23)c4cnn(C)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc(cc3)c4cnn(c4)C)C)OC

IUPAC InChI

InChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3

IUPAC InChI key

VFQXMHYHBXHDCR-UHFFFAOYSA-N
F5Y

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-01

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned