| PDB CCD ID: | E3F |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C19 H28 N2 O3 S |
| InChI: | InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3/t15-,18+,19+/m1/s1 |
| InChIKey: | UMGBFFAJXFXOIL-MNEFBYGVSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)OC | | OpenEye OEToolkits 2.0.7 | CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@H]3c4ccc(cc4CCN3C2)OC | | CACTVS 3.385 | CC[S](=O)(=O)N1CCC[CH]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12 | | CACTVS 3.385 | CC[S](=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@H]12 |
|
| Name: | (8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine |
| ChEMBL: | CHEMBL4303564 |
| ZINC: | ZINC000003995777 |
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