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SummaryGeometryRelated PDB entries

EGH

Summary
Name:(4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one
Formula:C18 H17 Br F N O4
Formal charge:0
Formula weight:410.234 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C18H17BrFNO4/c1-23-14-8-13-16(18(25-3)17(14)24-2)11(7-15(22)21-13)10-6-9(19)4-5-12(10)20/h4-6,8,11H,7H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyInChI1.03PWBKGPVHXOKOOE-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385COc1cc2NC(=O)C[C@@H](c3cc(Br)ccc3F)c2c(OC)c1OC
SMILESCACTVS3.385COc1cc2NC(=O)C[CH](c3cc(Br)ccc3F)c2c(OC)c1OC
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1cc2c(c(c1OC)OC)[C@@H](CC(=O)N2)c3cc(ccc3F)Br
SMILESOpenEye OEToolkits2.0.6COc1cc2c(c(c1OC)OC)C(CC(=O)N2)c3cc(ccc3F)Br

218500

PDB entries from 2024-04-17

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