Chemical Components in the PDB

pdbe.org/chem
spacer

H59 : Summary

Code

H59

One-letter code

X

Molecule name

N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
OpenEye OEToolkits 1.5.0 N-[3-[(5S)-1-[(4-fluoro-3-methyl-phenyl)methyl]-4-hydroxy-5-(2-methylbutan-2-yl)-2-oxo-5H-pyrrol-3-yl]-1,1-dioxo-4H-benzo[b][1,4]thiazin-7-yl]methanesulfonamide

Formula

C26 H30 F N3 O6 S2

Formal charge

0

Molecular weight

563.661 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1C)CN4C(=O)C(C=3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)=C(O)C4C(C)(C)CC
SMILES CACTVS 3.341 CCC(C)(C)[CH]1N(Cc2ccc(F)c(C)c2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
SMILES OpenEye OEToolkits 1.5.0 CCC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O
Canonical SMILES CACTVS 3.341 CCC(C)(C)[C@@H]1N(Cc2ccc(F)c(C)c2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O

IUPAC InChI

InChI=1S/C26H30FN3O6S2/c1-6-26(3,4)24-23(31)22(25(32)30(24)13-16-7-9-18(27)15(2)11-16)20-14-38(35,36)21-12-17(29-37(5,33)34)8-10-19(21)28-20/h7-12,14,24,28-29,31H,6,13H2,1-5H3/t24-/m1/s1

IUPAC InChI key

FIWSMJXHIVIUAK-XMMPIXPASA-N
H59

wwPDB Information

Atom count

68 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned