Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

H5S

Summary
Name:(5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
Formula:C27 H30 F N3 O6 S2
Formal charge:0
Formula weight:575.672 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits1.5.0(5S)-5-tert-butyl-1-[(4-fluoro-3-methyl-phenyl)methyl]-4-hydroxy-3-(8-methylsulfonyl-1,1-dioxo-7,9-dihydro-6H-[1,2]thiazolo[4,5-h]isoquinolin-3-yl)-5H-pyrrol-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1ccc(cc1C)CN5C(=O)C(C3=NS(=O)(=O)c2c4c(ccc23)CCN(C4)S(=O)(=O)C)=C(O)C5C(C)(C)C
SMILES_CANONICALCACTVS3.341Cc1cc(CN2[C@H](C(=C(C2=O)C3=N[S](=O)(=O)c4c5CN(CCc5ccc34)[S](C)(=O)=O)O)C(C)(C)C)ccc1F
SMILESCACTVS3.341Cc1cc(CN2[CH](C(=C(C2=O)C3=N[S](=O)(=O)c4c5CN(CCc5ccc34)[S](C)(=O)=O)O)C(C)(C)C)ccc1F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(ccc1F)CN2[C@H](C(=C(C2=O)C3=NS(=O)(=O)c4c3ccc5c4CN(CC5)S(=O)(=O)C)O)C(C)(C)C
SMILESOpenEye OEToolkits1.5.0Cc1cc(ccc1F)CN2C(C(=C(C2=O)C3=NS(=O)(=O)c4c3ccc5c4CN(CC5)S(=O)(=O)C)O)C(C)(C)C
InChIInChI1.03InChI=1S/C27H30FN3O6S2/c1-15-12-16(6-9-20(15)28)13-31-25(27(2,3)4)23(32)21(26(31)33)22-18-8-7-17-10-11-30(38(5,34)35)14-19(17)24(18)39(36,37)29-22/h6-9,12,25,32H,10-11,13-14H2,1-5H3/t25-/m1/s1
InChIKeyInChI1.03YRWZNTIWOPXYQZ-RUZDIDTESA-N

222415

数据于2024-07-10公开中

PDB statisticsPDBj update infoContact PDBjnumon