OY4
Summary
| Name: | N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide |
| Formula: | C15 H16 F N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 365.383 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[[4-[(~{Z})-~{N}-[(7~{S})-4-fluoranyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-~{N}'-oxidanyl-carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(ccc1CC(c1c2)NC(=N/O)\c3nonc3SCCNC(C)=O)F |
| InChI | InChI | 1.03 | InChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | IWTLWDCOKRYTFP-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCCSc1nonc1/C(N[C@H]2Cc3ccc(F)cc23)=N/O |
| SMILES | CACTVS | 3.385 | CC(=O)NCCSc1nonc1C(N[CH]2Cc3ccc(F)cc23)=NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)NCCSc1c(non1)/C(=N/O)/N[C@H]2Cc3c2cc(cc3)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NCCSc1c(non1)C(=NO)NC2Cc3c2cc(cc3)F |
