4ZX
Summary
| Name: | 6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide |
| Formula: | C28 H34 Cl N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 572.119 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.9.2 | 6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23- |
| InChIKey | InChI | 1.03 | SSDPURPCLGSTBN-NUNAXRQHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4[S](=O)(=O)N5CC[C@H](CC5)NCc6ccccc6 |
| SMILES | CACTVS | 3.385 | Clc1cc2NC(=O)Cc2cc1C(=O)N[CH]3C[CH]4CC[CH](C3)N4[S](=O)(=O)N5CC[CH](CC5)NCc6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CNC2CCN(CC2)S(=O)(=O)N3[C@@H]4CC[C@H]3CC(C4)NC(=O)c5cc6c(cc5Cl)NC(=O)C6 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CNC2CCN(CC2)S(=O)(=O)N3C4CCC3CC(C4)NC(=O)c5cc6c(cc5Cl)NC(=O)C6 |
