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

W54

Summary
Name:5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE
Synonyms:WIN54954
Formula:C18 H20 Cl2 N2 O3
Formal charge:0
Formula weight:383.269 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.045-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole
OpenEye OEToolkits1.5.05-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc3c(OCCCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3
SMILES_CANONICALCACTVS3.341Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
SMILESCACTVS3.341Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO3)Cl
SMILESOpenEye OEToolkits1.5.0Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO3)Cl
InChIInChI1.03InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
InChIKeyInChI1.03JJDHAOLOHQTGMG-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

PDB statisticsPDBj update infoContact PDBjnumon