7EV
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
Created: | 2016-10-17 |
Last modified: | 2017-01-18 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 66 |
Chiral Atom Count | 3 |
Bond Count | 70 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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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 |
Systematic Name (OpenEye OEToolkits) | 5-[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 |
Formula | C29 H27 Br O8 S |
Molecular Weight | 615.489 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C=2(c1ccc(OCCCCC(=O)O)cc1)C4CC(C(C=2c3ccc(cc3)O)O4)S(Oc5ccc(Br)cc5)(=O)=O |
SMILES | CACTVS | 3.385 | OC(=O)CCCCOc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)O)O |
Canonical SMILES | CACTVS | 3.385 | OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)O)O |
InChI | InChI | 1.03 | InChI=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 |
InChIKey | InChI | 1.03 | LSALAYUZMCPLPU-BOCWGRARSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 137348605 |