Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

OKY

Summary
Name:1-[5-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
Formula:C21 H21 Cl F3 N3 O3 S
Formal charge:0
Formula weight:487.923 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[5-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
OpenEye OEToolkits2.0.71-[5-[4-[3-chloranyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2cc1N(C(C)=O)CCc1cc2S(N4CCN(c3cc(cc(c3)Cl)C(F)(F)F)CC4)(=O)=O
InChIInChI1.03InChI=1S/C21H21ClF3N3O3S/c1-14(29)28-5-4-15-10-19(2-3-20(15)28)32(30,31)27-8-6-26(7-9-27)18-12-16(21(23,24)25)11-17(22)13-18/h2-3,10-13H,4-9H2,1H3
InChIKeyInChI1.03PDEIRNVIXFZSSJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(c4)C(F)(F)F
SMILESCACTVS3.385CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(c4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)C(F)(F)F

222624

건을2024-07-17부터공개중

PDB statisticsPDBj update infoContact PDBjnumon