YLH
Summary
| Name: | 7-[(1~{S})-1-[5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C25 H28 F N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 517.57 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-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/C25H28FN3O6S/c1-14(29-12-17(5-4-10-27)35-25(29)32)18-6-3-7-19-21(23(24(30)31)28-22(18)19)15-8-9-16(20(26)11-15)13-36(2,33)34/h3,6-9,11,14,17,28H,4-5,10,12-13,27H2,1-2H3,(H,30,31)/t14-,17?/m0/s1 |
| InChIKey | InChI | 1.06 | QAHBWVAOQZLFQE-MBIQTGHCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C[C@@H](CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES | CACTVS | 3.385 | C[CH](N1C[CH](CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CCCN |
