YV3
Summary
| Name: | 7-[(1~{S})-1-[3-(4-azanylbutyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C26 H29 F N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 544.595 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[3-(4-azanylbutyl)-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/C26H29FN4O6S/c1-15(31-21(32)13-30(26(31)35)11-4-3-10-28)18-6-5-7-19-22(24(25(33)34)29-23(18)19)16-8-9-17(20(27)12-16)14-38(2,36)37/h5-9,12,15,29H,3-4,10-11,13-14,28H2,1-2H3,(H,33,34)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | CWLGVBVAKRPHNS-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C(=O)CN(CCCCN)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(CCCCN)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)CCCCN |
| 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)CCCCN |
