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YO3

Summary
Name:YO3-biotin
Synonyms:3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
Formula:C21 H19 N2 O
Formal charge:1
Formula weight:315.388 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
OpenEye OEToolkits2.0.73-methyl-2-[(~{E},3~{E})-3-(1-methylquinolin-4-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN2C=CC(c1c2cccc1)=[C@H][C@H]=[C@H]c3[n+](c4c(o3)cccc4)C
InChIInChI1.03InChI=1S/C21H19N2O/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-15H,1-2H3/q+1
InChIKeyInChI1.03VHMUTYCKXYROKA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4ccccc14
SMILESCACTVS3.385CN1C=CC(=CC=Cc2oc3ccccc3[n+]2C)c4ccccc14
SMILES_CANONICALOpenEye OEToolkits2.0.7C[n+]1c2ccccc2oc1/C=C/C=C/3\C=CN(c4c3cccc4)C
SMILESOpenEye OEToolkits2.0.7C[n+]1c2ccccc2oc1C=CC=C3C=CN(c4c3cccc4)C

222624

数据于2024-07-17公开中

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