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SummaryGeometryRelated PDB entries

7EV

Summary
Name:5-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid
Formula:C29 H27 Br O8 S
Formal charge:0
Formula weight:615.489 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid
OpenEye OEToolkits2.0.65-[4-[(1~{S},4~{S},5~{R})-5-(4-bromanylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]pentanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=2(c1ccc(OCCCCC(=O)O)cc1)C4CC(C(C=2c3ccc(cc3)O)O4)S(Oc5ccc(Br)cc5)(=O)=O
InChIInChI1.03InChI=1S/C29H27BrO8S/c30-20-8-14-23(15-9-20)38-39(34,35)25-17-24-27(28(29(25)37-24)19-4-10-21(31)11-5-19)18-6-12-22(13-7-18)36-16-2-1-3-26(32)33/h4-15,24-25,29,31H,1-3,16-17H2,(H,32,33)/t24-,25+,29+/m0/s1
InChIKeyInChI1.03LSALAYUZMCPLPU-BOCWGRARSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
SMILESCACTVS3.385OC(=O)CCCCOc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)O)O
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)O)O

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PDB entries from 2024-07-10

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