A1H8A
Summary
| Name: | (1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide |
| Formula: | C21 H19 F N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 438.478 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H19FN6O2S/c22-13-7-5-12(6-8-13)9-25-18(29)17-15-3-1-2-4-16(15)19(30)28(17)11-14-10-26-21(31-14)27-20(23)24/h1-8,10,17H,9,11H2,(H,25,29)(H4,23,24,26,27)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | NPRBZWLUWCOAHM-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)Nc1sc(CN2[C@H](C(=O)NCc3ccc(F)cc3)c4ccccc4C2=O)cn1 |
| SMILES | CACTVS | 3.385 | NC(=N)Nc1sc(CN2[CH](C(=O)NCc3ccc(F)cc3)c4ccccc4C2=O)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\Nc1ncc(s1)CN2[C@@H](c3ccccc3C2=O)C(=O)NCc4ccc(cc4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(N(C2=O)Cc3cnc(s3)NC(=N)N)C(=O)NCc4ccc(cc4)F |
