| PDB CCD ID: | Y9J |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C23 H34 O5 |
| InChI: | InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 |
| InChIKey: | PAJMKGZZBBTTOY-ZFORQUDYSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCCCCC(CCC1C2Cc3cccc(c3CC2CC1O)OCC(=O)O)O | | CACTVS 3.385 | CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2Cc3c(C[C@H]12)cccc3OCC(O)=O | | OpenEye OEToolkits 2.0.7 | CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(c3C[C@H]2C[C@H]1O)OCC(=O)O)O | | CACTVS 3.385 | CCCCC[CH](O)CC[CH]1[CH](O)C[CH]2Cc3c(C[CH]12)cccc3OCC(O)=O |
|
| Name: | Treprostinil;
2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid |
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