YKO
Summary
| Name: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoranyl-6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid |
| Formula: | C23 H23 F N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 454.451 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-(5-fluoranyl-6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H23FN4O5/c1-11(28-10-23(33-22(28)32)6-12(7-23)8-25)14-3-2-4-15-17(19(21(30)31)27-18(14)15)13-5-16(24)20(29)26-9-13/h2-5,9,11-12,27H,6-8,10,25H2,1H3,(H,26,29)(H,30,31)/t11-,12-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | PWIXGVSRGNKFLQ-RSPIHXBNSA-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)c4C5=CNC(=O)C(=C5)F |
| SMILES | CACTVS | 3.385 | C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC(=O)C(=C5)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2C3=CNC(=O)C(=C3)F)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2C3=CNC(=O)C(=C3)F)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
