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SummaryGeometryRelated PDB entries

5DN

Summary
Name:2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
Formula:C16 H9 Br F N O2
Formal charge:0
Formula weight:346.151 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
OpenEye OEToolkits1.9.22-(3-bromophenyl)-8-fluoranyl-quinoline-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC(c1c3c(nc(c1)c2cc(ccc2)Br)c(F)ccc3)=O
InChIInChI1.03InChI=1S/C16H9BrFNO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21)
InChIKeyInChI1.03AONAJNHHHRKZDU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cc(nc2c(F)cccc12)c3cccc(Br)c3
SMILESCACTVS3.385OC(=O)c1cc(nc2c(F)cccc12)c3cccc(Br)c3
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(cc(c1)Br)c2cc(c3cccc(c3n2)F)C(=O)O
SMILESOpenEye OEToolkits1.9.2c1cc(cc(c1)Br)c2cc(c3cccc(c3n2)F)C(=O)O

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PDB entries from 2024-07-10

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