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25I

Summary
Name:Fluzoparib
Synonyms:SHR3162
Formula:C22 H16 F4 N6 O2
Formal charge:0
Formula weight:472.395 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[[4-fluoranyl-3-[[2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
InChIKeyInChI1.06XJGXCBHXFWBOTN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F
SMILESCACTVS3.385Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCn5c(nc(n5)C(F)(F)F)C4)F
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCn5c(nc(n5)C(F)(F)F)C4)F

219869

PDB entries from 2024-05-15

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