| PDB CCD ID: | G6X |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C29 H34 N2 O6 S |
| InChI: | InChI=1S/C29H34N2O6S/c1-36-23-11-10-20-19-30(17-14-29-13-12-21(32)18-25(29)37-27(23)26(20)29)15-6-2-3-7-16-31-28(33)22-8-4-5-9-24(22)38(31,34)35/h4-5,8-13,21,25,32H,2-3,6-7,14-19H2,1H3/t21-,25-,29-/m0/s1 |
| InChIKey: | VAEMEXGGRSPJEF-LOMAHXHCSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.0 | COc1ccc2c3c1O[C@@H]4[C@@]3(CC[N@@](C2)CCCCCCN5C(=O)c6ccccc6S5(=O)=O)C=C[C@@H](C4)O | | OpenEye OEToolkits 1.7.0 | COc1ccc2c3c1OC4C3(CCN(C2)CCCCCCN5C(=O)c6ccccc6S5(=O)=O)C=CC(C4)O | | CACTVS 3.352 | COc1ccc2CN(CCCCCCN3C(=O)c4ccccc4[S]3(=O)=O)CC[C]56C=C[CH](O)C[CH]5Oc1c26 | | ACDLabs 11.02 | O=C2c1ccccc1S(=O)(=O)N2CCCCCCN5Cc6c3c(OC4CC(O)C=CC34CC5)c(OC)cc6 | | CACTVS 3.352 | COc1ccc2CN(CCCCCCN3C(=O)c4ccccc4[S]3(=O)=O)CC[C@@]56C=C[C@H](O)C[C@@H]5Oc1c26 |
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| Name: | 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide;
2-[6-[(4aS,6R,8aS)-4a,5,9,10-tetrahydro-6-hydroxy-3-methoxy-6H-benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl]-1,2- benzisothiazol-3(2H)-one 1,1-dioxide |
| ZINC: | ZINC000044667948 |
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