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

8NL

Summary
Name:(2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate
Formula:C23 H22 Cl F3 O2
Formal charge:0
Formula weight:422.868 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/t18-,20+/m0/s1
InChIKeyInChI1.03OMFRMAHOUUJSGP-AZUAARDMSA-N
SMILES_CANONICALCACTVS3.385Cc1c(COC(=O)[C@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1c3ccccc3
SMILESCACTVS3.385Cc1c(COC(=O)[CH]2[CH](C=C(Cl)C(F)(F)F)C2(C)C)cccc1c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(cccc1c2ccccc2)COC(=O)[C@H]3C(C3(C)C)/C=C(\C(F)(F)F)/Cl
SMILESOpenEye OEToolkits2.0.6Cc1c(cccc1c2ccccc2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl

224931

PDB entries from 2024-09-11

PDB statisticsPDBj update infoContact PDBjnumon