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

J0D

Summary
Name:1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium
Synonyms:Thiazole orange
Formula:C19 H17 N2 S
Formal charge:1
Formula weight:305.417 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium
OpenEye OEToolkits2.0.6(2~{Z})-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN4c1ccccc1SC4=[C@H]c3c2c(cccc2)[n+](cc3)C
InChIInChI1.03InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1
InChIKeyInChI1.03XRXJDLHDDHBJOJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34
SMILESCACTVS3.385CN1C(Sc2ccccc12)=Cc3cc[n+](C)c4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.6C[n+]1ccc(c2c1cccc2)/C=C\3/N(c4ccccc4S3)C
SMILESOpenEye OEToolkits2.0.6C[n+]1ccc(c2c1cccc2)C=C3N(c4ccccc4S3)C

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon