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A1EIE

Summary
Name:VE-822
Synonyms:Berzosertib
Formula:C24 H25 N5 O3 S
Formal charge:0
Formula weight:463.552 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
InChIKeyInChI1.06JZCWLJDSIRUGIN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNCc1ccc(cc1)c2cc(on2)c3nc(cnc3N)c4ccc(cc4)[S](=O)(=O)C(C)C
SMILESCACTVS3.385CNCc1ccc(cc1)c2cc(on2)c3nc(cnc3N)c4ccc(cc4)[S](=O)(=O)C(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)c3cc(no3)c4ccc(cc4)CNC)N
SMILESOpenEye OEToolkits2.0.7CC(C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)c3cc(no3)c4ccc(cc4)CNC)N

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PDB entries from 2026-01-21

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