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

9A3

Summary
Name:(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one
Formula:C27 H20 F3 N3 O4
Formal charge:0
Formula weight:507.461 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one
OpenEye OEToolkits2.0.6(2~{S})-2-(dioxidanyl)-6-(4-hydroxyphenyl)-8-(phenylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5(CC=2C1=NC(C(N1C=C(N=2)c3ccc(cc3)O)=O)(OO)Cc4ccc(cc4)C(F)(F)F)ccccc5
InChIInChI1.03InChI=1S/C27H20F3N3O4/c28-27(29,30)20-10-6-18(7-11-20)15-26(37-36)25(35)33-16-23(19-8-12-21(34)13-9-19)31-22(24(33)32-26)14-17-4-2-1-3-5-17/h1-13,16,34,36H,14-15H2/t26-/m0/s1
InChIKeyInChI1.03ISIFAODRJRHDGD-SANMLTNESA-N
SMILES_CANONICALCACTVS3.385OO[C@]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
SMILESCACTVS3.385OO[C]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)C(F)(F)F)OO)c5ccc(cc5)O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)C(F)(F)F)OO)c5ccc(cc5)O

218500

PDB entries from 2024-04-17

PDB statisticsPDBj update infoContact PDBjnumon