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| Ligand ID | 7K6 |
| InChI | InChI=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 |
| InChIKey | LOWYNLSOJMLTPE-SWFBWHSRSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | OC(=O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5 | | CACTVS 3.385 | OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5 | | ACDLabs 12.01 | C=2(C4CC(S(=O)(=O)Oc1ccc(cc1)Br)C(C=2c3ccc(cc3)OCCCCCCC(O)=O)O4)c5ccc(cc5)O | | OpenEye OEToolkits 2.0.6 | c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCCC(=O)O)O | | OpenEye OEToolkits 2.0.6 | c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCCC(=O)O)O |
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| Formula | C31 H31 Br O8 S |
| 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 |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000584905398
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| PDB chain | 5tm8 Chain A Residue 601
[Download ligand structure]
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[View ligand structure]
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