Chemical Components in the PDB

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A1AJJ : Summary

Code

A1AJJ

One-letter code

X

Molecule name

5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
OpenEye OEToolkits 2.0.7 5-[(2-fluorophenyl)sulfamoyl]-2-methyl-~{N}-(1~{H}-pyrazolo[3,4-b]pyridin-5-yl)benzamide

Formula

C20 H16 F N5 O3 S

Formal charge

0

Molecular weight

425.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccccc1NS(=O)(=O)c1cc(c(C)cc1)C(=O)Nc1cc2cn[NH]c2nc1
SMILES CACTVS 3.385 Cc1ccc(cc1C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccccc4F
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)Nc2cc3cn[nH]c3nc2)S(=O)(=O)Nc4ccccc4F
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccccc4F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)Nc2cc3cn[nH]c3nc2)S(=O)(=O)Nc4ccccc4F

IUPAC InChI

InChI=1S/C20H16FN5O3S/c1-12-6-7-15(30(28,29)26-18-5-3-2-4-17(18)21)9-16(12)20(27)24-14-8-13-10-23-25-19(13)22-11-14/h2-11,26H,1H3,(H,24,27)(H,22,23,25)

IUPAC InChI key

UAVUILPKGNHMHK-UHFFFAOYSA-N
A1AJJ

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned