YUC
Summary
| Name: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C26 H27 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 537.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H27N5O6S/c1-14(31-13-26(37-25(31)34)9-15(10-26)11-27)18-4-3-5-19-21(23(24(32)33)29-22(18)19)16-6-7-20(17(8-16)12-28)30-38(2,35)36/h3-8,14-15,29-30H,9-11,13,27H2,1-2H3,(H,32,33)/t14-,15-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | MGTBOPZXDJTSFZ-USBFQFRLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N |
| SMILES | CACTVS | 3.385 | C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
