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SummaryGeometryRelated PDB entries

LLC

Summary
Name:[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
Formula:C27 H25 N O4 S
Formal charge:0
Formula weight:459.557 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
OpenEye OEToolkits1.5.0[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCC4)cc5
SMILES_CANONICALCACTVS3.341Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCC5)cc4
SMILESCACTVS3.341Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCC5)cc4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCC5)O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCC5)O
InChIInChI1.03InChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2
InChIKeyInChI1.03JLERVPBPJHKRBJ-UHFFFAOYSA-N

246905

PDB entries from 2025-12-31

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