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SummaryGeometryRelated PDB entries

7KL

Summary
Name:3-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}prop-2-enoic acid
Formula:C27 H21 Cl O7 S
Formal charge:0
Formula weight:524.969 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}prop-2-enoic acid
OpenEye OEToolkits2.0.63-[4-[(1~{S},4~{S},6~{R})-6-(3-chloranylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]prop-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[C@H](c1ccc(cc1)C3=C(c2ccc(O)cc2)C4CC(C3O4)S(=O)(=O)Oc5cccc(c5)Cl)=CC(=O)O
InChIInChI1.03InChI=1S/C27H21ClO7S/c28-19-2-1-3-21(14-19)35-36(32,33)23-15-22-25(17-9-11-20(29)12-10-17)26(27(23)34-22)18-7-4-16(5-8-18)6-13-24(30)31/h1-14,22-23,27,29H,15H2,(H,30,31)/t22-,23+,27+/m0/s1
InChIKeyInChI1.03ZXRUJVFKCWJEED-QHWMMSMNSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C=Cc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
SMILESCACTVS3.385OC(=O)C=Cc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)C=CC(=O)O)c5ccc(cc5)O
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)C=CC(=O)O)c5ccc(cc5)O

223532

PDB entries from 2024-08-07

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