| PDB CCD ID: | XF9 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C24 H26 Cl N5 O5 S |
| InChI: | InChI=1S/C24H26ClN5O5S/c1-36(33,34)20-9-15(8-19(25)11-20)14-35-24(32)29-6-4-17-12-30(13-18(17)5-7-29)23(31)16-2-3-21-22(10-16)27-28-26-21/h2-3,8-11,17-18H,4-7,12-14H2,1H3,(H,26,27,28) |
| InChIKey: | PRIDUUZUQRLXCV-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | C[S](=O)(=O)c1cc(Cl)cc(COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1 | | CACTVS 3.385 | C[S](=O)(=O)c1cc(Cl)cc(COC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1 | | ACDLabs 12.01 | CS(=O)(=O)c1cc(cc(Cl)c1)COC(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1 | | OpenEye OEToolkits 2.0.7 | CS(=O)(=O)c1cc(cc(c1)Cl)COC(=O)N2CCC3CN(CC3CC2)C(=O)c4ccc5c(c4)nn[nH]5 | | OpenEye OEToolkits 2.0.7 | CS(=O)(=O)c1cc(cc(c1)Cl)COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5c(c4)nn[nH]5 |
|
| Name: | [3-chloro-5-(methanesulfonyl)phenyl]methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate |
