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SummaryGeometryRelated PDB entries

7K6

Summary
Name:7-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
Formula:C31 H31 Br O8 S
Formal charge:0
Formula weight:643.542 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
OpenEye OEToolkits2.0.67-[4-[(1~{S},4~{S},6~{R})-6-(4-bromanylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]heptanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=2(C4CC(S(=O)(=O)Oc1ccc(cc1)Br)C(C=2c3ccc(cc3)OCCCCCCC(O)=O)O4)c5ccc(cc5)O
InChIInChI1.03InChI=1S/C31H31BrO8S/c32-22-10-16-25(17-11-22)40-41(36,37)27-19-26-29(20-6-12-23(33)13-7-20)30(31(27)39-26)21-8-14-24(15-9-21)38-18-4-2-1-3-5-28(34)35/h6-17,26-27,31,33H,1-5,18-19H2,(H,34,35)/t26-,27+,31+/m0/s1
InChIKeyInChI1.03LOWYNLSOJMLTPE-SWFBWHSRSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
SMILESCACTVS3.385OC(=O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCCC(=O)O)O
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCCC(=O)O)O

218853

PDB entries from 2024-04-24

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