Chemical Components in the PDB

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B0R : Summary

Code

B0R

One-letter code

X

Molecule name

2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide
OpenEye OEToolkits 1.7.2 2,6-bis(fluoranyl)-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide

Formula

C17 H17 F2 N5 O4 S

Formal charge

0

Molecular weight

425.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(OC)nnc3nc2)CCC
SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F
SMILES OpenEye OEToolkits 1.7.2 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c([nH]nc3nc2)OC)F
Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c([nH]nc3nc2)OC)F

IUPAC InChI

InChI=1S/C17H17F2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)

IUPAC InChI key

PFHJLTOLXWXCJH-UHFFFAOYSA-N
B0R

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-20

Last modified at

2011-09-30

Status

Released

Obsoleted

Not Assigned