Chemical Components in the PDB

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B5P : Summary

Code

B5P

One-letter code

X

Molecule name

N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
OpenEye OEToolkits 1.5.0 N-[3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-imidazo[2,1-b]pyrimidin-6-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide

Formula

C19 H22 N6 O6 S2

Formal charge

0

Molecular weight

494.545 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C4=C(O)n3ccnc3N(C4=O)CCC(C)C)C
SMILES CACTVS 3.341 CC(C)CCN1C(=O)C(=C(O)n2ccnc12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
SMILES OpenEye OEToolkits 1.5.0 CC(C)CCN1c2nccn2C(=C(C1=O)C3=NS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O
Canonical SMILES CACTVS 3.341 CC(C)CCN1C(=O)C(=C(O)n2ccnc12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CCN1c2nccn2C(=C(C1=O)C3=NS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O

IUPAC InChI

InChI=1S/C19H22N6O6S2/c1-11(2)6-8-24-17(26)15(18(27)25-9-7-20-19(24)25)16-21-13-5-4-12(22-32(3,28)29)10-14(13)33(30,31)23-16/h4-5,7,9-11,22,27H,6,8H2,1-3H3,(H,21,23)

IUPAC InChI key

HJSHQVOBZCLIRI-UHFFFAOYSA-N
B5P

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned