Chemical Components in the PDB

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9GV : Summary

Code

9GV

One-letter code

X

Molecule name

1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.6 1-(4-fluorophenyl)-7-methoxy-~{N}-[[4-(methylsulfamoyl)phenyl]methyl]pyrazolo[3,4-c]pyridine-4-carboxamide

Formula

C22 H20 F N5 O4 S

Formal charge

0

Molecular weight

469.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(ccc(CNC(c3cnc(OC)c1c3cnn1c2ccc(cc2)F)=O)cc4)S(NC)(=O)=O
SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(CNC(=O)c2cnc(OC)c3n(ncc23)c4ccc(F)cc4)cc1
SMILES OpenEye OEToolkits 2.0.6 CNS(=O)(=O)c1ccc(cc1)CNC(=O)c2cnc(c3c2cnn3c4ccc(cc4)F)OC
Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(CNC(=O)c2cnc(OC)c3n(ncc23)c4ccc(F)cc4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CNS(=O)(=O)c1ccc(cc1)CNC(=O)c2cnc(c3c2cnn3c4ccc(cc4)F)OC

IUPAC InChI

InChI=1S/C22H20FN5O4S/c1-24-33(30,31)17-9-3-14(4-10-17)11-25-21(29)19-12-26-22(32-2)20-18(19)13-27-28(20)16-7-5-15(23)6-8-16/h3-10,12-13,24H,11H2,1-2H3,(H,25,29)

IUPAC InChI key

XCGQNCJLJMSYMR-UHFFFAOYSA-N
9GV

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-10

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned