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SummaryGeometryRelated PDB entries

FLQ

Summary
Name:N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE
Synonyms:FLUORESCEIN ADDUCT
Formula:C29 H28 N2 O7
Formal charge:0
Formula weight:516.542 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide
OpenEye OEToolkits1.5.0N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxo-spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NCCCCCCNC(=O)c5cc1c(C(=O)OC13c4ccc(O)cc4Oc2cc(O)ccc23)cc5)C
SMILES_CANONICALCACTVS3.341CC(=O)NCCCCCCNC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
SMILESCACTVS3.341CC(=O)NCCCCCCNC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O
SMILESOpenEye OEToolkits1.5.0CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O
InChIInChI1.03InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-27(35)18-6-9-21-24(14-18)29(38-28(21)36)22-10-7-19(33)15-25(22)37-26-16-20(34)8-11-23(26)29/h6-11,14-16,33-34H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)
InChIKeyInChI1.03NYDPRVGMTFCAQC-UHFFFAOYSA-N

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PDB entries from 2024-05-08

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