Chemical Components in the PDB

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TV4 : Summary

Code

TV4

One-letter code

X

Molecule name

N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide
OpenEye OEToolkits 1.7.2 N-(6-azanyl-5-bromanyl-pyridin-3-yl)-2,6-bis(fluoranyl)-3-(propylsulfonylamino)benzamide

Formula

C15 H15 Br F2 N4 O3 S

Formal charge

0

Molecular weight

449.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc2cc(NC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F)cnc2N
SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)Nc2cnc(N)c(Br)c2
SMILES OpenEye OEToolkits 1.7.2 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc(c(nc2)N)Br)F
Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)Nc2cnc(N)c(Br)c2
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc(c(nc2)N)Br)F

IUPAC InChI

InChI=1S/C15H15BrF2N4O3S/c1-2-5-26(24,25)22-11-4-3-10(17)12(13(11)18)15(23)21-8-6-9(16)14(19)20-7-8/h3-4,6-7,22H,2,5H2,1H3,(H2,19,20)(H,21,23)

IUPAC InChI key

OJZKGEWGLIEDBZ-UHFFFAOYSA-N
TV4

wwPDB Information

Atom count

41 (26 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