YSX
Summary
| Name: | 7-[(1~{S})-1-[3-(3-azanylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C25 H27 F N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 530.568 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[3-(3-azanylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-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/C25H27FN4O6S/c1-14(30-20(31)12-29(25(30)34)10-4-9-27)17-5-3-6-18-21(23(24(32)33)28-22(17)18)15-7-8-16(19(26)11-15)13-37(2,35)36/h3,5-8,11,14,28H,4,9-10,12-13,27H2,1-2H3,(H,32,33)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | XOMHMYMNGWYVNR-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C(=O)CN(CCCN)C1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES | CACTVS | 3.385 | C[CH](N1C(=O)CN(CCCN)C1=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)N4C(=O)CN(C4=O)CCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4C(=O)CN(C4=O)CCCN |
