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SummaryGeometryRelated PDB entries

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Summary
Name:[3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
Formula:C21 H20 B Cl2 N3 O3 S
Formal charge:0
Formula weight:476.184 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
OpenEye OEToolkits1.7.6[3-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxidanylidene-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N4CCN(Cc3cccc(B(O)O)c3)CC4
InChIInChI1.03InChI=1S/C21H20BCl2N3O3S/c23-17-5-4-14(11-18(17)24)12-19-20(28)25-21(31-19)27-8-6-26(7-9-27)13-15-2-1-3-16(10-15)22(29)30/h1-5,10-12,29-30H,6-9,13H2/b19-12-
InChIKeyInChI1.03ZCKGWOBAJNWRNC-UNOMPAQXSA-N
SMILES_CANONICALCACTVS3.370OB(O)c1cccc(CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4)c1
SMILESCACTVS3.370OB(O)c1cccc(CN2CCN(CC2)C3=NC(=O)C(S3)=Cc4ccc(Cl)c(Cl)c4)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6B(c1cccc(c1)CN2CCN(CC2)C3=NC(=O)/C(=C/c4ccc(c(c4)Cl)Cl)/S3)(O)O
SMILESOpenEye OEToolkits1.7.6B(c1cccc(c1)CN2CCN(CC2)C3=NC(=O)C(=Cc4ccc(c(c4)Cl)Cl)S3)(O)O

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건을2024-07-10부터공개중

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