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EMY

Summary
Name:S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
Formula:C19 H16 Cl N3 O2 S
Formal charge:0
Formula weight:385.867 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
OpenEye OEToolkits2.0.7~{S}-[2-chloranyl-6-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl] 2-phenylethanethioate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1nc(NCc2ccc(O)cc2)cc(SC(=O)Cc2ccccc2)n1
InChIInChI1.03InChI=1S/C19H16ClN3O2S/c20-19-22-16(21-12-14-6-8-15(24)9-7-14)11-17(23-19)26-18(25)10-13-4-2-1-3-5-13/h1-9,11,24H,10,12H2,(H,21,22,23)
InChIKeyInChI1.03FGFZLZHWBMYAOE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(CNc2cc(SC(=O)Cc3ccccc3)nc(Cl)n2)cc1
SMILESCACTVS3.385Oc1ccc(CNc2cc(SC(=O)Cc3ccccc3)nc(Cl)n2)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)CC(=O)Sc2cc(nc(n2)Cl)NCc3ccc(cc3)O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(=O)Sc2cc(nc(n2)Cl)NCc3ccc(cc3)O

221716

PDB entries from 2024-06-26

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