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SummaryGeometryRelated PDB entries

BKI

Summary
Name:5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:C18 H12 Br N3 O
Formal charge:0
Formula weight:366.211 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits1.7.65-(4-bromophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4
InChIInChI1.03InChI=1S/C18H12BrN3O/c19-13-8-6-12(7-9-13)15-10-22(14-4-2-1-3-5-14)17-16(15)18(23)21-11-20-17/h1-11H,(H,20,21,23)
InChIKeyInChI1.03CPYVKWBLVMVKFH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Brc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24
SMILESCACTVS3.385Brc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Br
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Br

225946

PDB entries from 2024-10-09

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