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

UC1

Summary
Name:2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE
Synonyms:UC781
Formula:C17 H18 Cl N O2 S
Formal charge:0
Formula weight:335.848 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide
OpenEye OEToolkits1.5.0N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methyl-furan-3-carbothioamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04S=C(Nc1ccc(Cl)c(OC\C=C(/C)C)c1)c2c(occ2)C
SMILES_CANONICALCACTVS3.341CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
SMILESCACTVS3.341CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
SMILESOpenEye OEToolkits1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
InChIInChI1.03InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
InChIKeyInChI1.03YZHIXLCGPOTQNB-UHFFFAOYSA-N

220113

PDB entries from 2024-05-22

PDB statisticsPDBj update infoContact PDBjnumon