YKH
Summary
| Name: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-methoxy-5-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid |
| Formula: | C24 H26 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 466.486 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-(6-methoxy-5-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H26N4O6/c1-12(28-11-24(34-23(28)32)7-13(8-24)9-25)15-4-3-5-16-18(20(22(30)31)27-19(15)16)14-6-17(29)21(33-2)26-10-14/h3-6,10,12-13,27,29H,7-9,11,25H2,1-2H3,(H,30,31)/t12-,13-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | QWLRMDNLVJGYPL-ORPWPGRKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ncc(cc1O)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@]5(C[C@@H](CN)C5)OC4=O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1ncc(cc1O)c2c([nH]c3c(cccc23)[CH](C)N4C[C]5(C[CH](CN)C5)OC4=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3cc(c(nc3)OC)O)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3cc(c(nc3)OC)O)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
