YVH
Summary
| Name: | 7-[(1~{S})-1-(2-carbamimidoyl-6-oxidanylidene-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C25 H26 F N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 543.567 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-(2-carbamimidoyl-6-oxidanylidene-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H26FN5O6S/c1-13(31-12-25(37-24(31)34)10-30(11-25)23(27)28)16-4-3-5-17-19(21(22(32)33)29-20(16)17)14-6-7-15(18(26)8-14)9-38(2,35)36/h3-8,13,29H,9-12H2,1-2H3,(H3,27,28)(H,32,33)/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | OACISRKPCCFFSQ-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1CC2(CN(C2)C(N)=N)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5 |
| SMILES | CACTVS | 3.385 | C[CH](N1CC2(CN(C2)C(N)=N)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\N1CC2(C1)CN(C(=O)O2)[C@@H](C)c3cccc4c3[nH]c(c4c5ccc(c(c5)F)CS(=O)(=O)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CN(C5)C(=N)N)OC4=O |
