YSB
Summary
| Name: | 7-[(1~{S})-1-[5-[2-(1-azanylcyclopropyl)ethyl]-2-oxidanylidene-1,3-oxazol-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C27 H28 F N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 541.591 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[5-[2-(1-azanylcyclopropyl)ethyl]-2-oxidanylidene-1,3-oxazol-3-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/C27H28FN3O6S/c1-15(31-13-18(37-26(31)34)8-9-27(29)10-11-27)19-4-3-5-20-22(24(25(32)33)30-23(19)20)16-6-7-17(21(28)12-16)14-38(2,35)36/h3-7,12-13,15,30H,8-11,14,29H2,1-2H3,(H,32,33)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | NFKRMUKGVPOZHM-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C=C(CCC2(N)CC2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5 |
| SMILES | CACTVS | 3.385 | C[CH](N1C=C(CCC2(N)CC2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4C=C(OC4=O)CCC5(CC5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4C=C(OC4=O)CCC5(CC5)N |
