| PDB CCD ID: | A1B2I |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C16 H21 N3 O4 S |
| InChI: | InChI=1S/C16H21N3O4S/c17-15(20)12-5-2-8-19(10-12)16(21)18-13-7-1-4-11-6-3-9-24(22,23)14(11)13/h1,4,7,12H,2-3,5-6,8-10H2,(H2,17,20)(H,18,21)/t12-/m0/s1 |
| InChIKey: | JYAIADPZFKQZMS-LBPRGKRZSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 3.1.0.0 | c1cc2c(c(c1)NC(=O)N3CCC[C@@H](C3)C(=O)N)S(=O)(=O)CCC2 | | CACTVS 3.385 | NC(=O)[CH]1CCCN(C1)C(=O)Nc2cccc3CCC[S](=O)(=O)c23 | | CACTVS 3.385 | NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc3CCC[S](=O)(=O)c23 | | OpenEye OEToolkits 3.1.0.0 | c1cc2c(c(c1)NC(=O)N3CCCC(C3)C(=O)N)S(=O)(=O)CCC2 | | ACDLabs 14.52 | NC(=O)C1CCCN(C1)C(=O)Nc1cccc2CCCS(=O)(=O)c12 |
|
| Name: | (3S)-N~1~-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-8-yl)piperidine-1,3-dicarboxamide |
