A1EO0
Summary
| Name: | 9-[1-[~{N}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid |
| Formula: | C15 H20 B F N3 O6 |
| Formal charge: | -1 |
| Formula weight: | 368.145 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 9-[1-[~{N}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H20BFN3O6/c17-5-6-19-15(18)20-7-10(8-20)25-11-2-1-9-3-4-16(23,24)26-13(9)12(11)14(21)22/h1-2,10,23-24H,3-8H2,(H2,18,19)(H,21,22)/q-1 |
| InChIKey | InChI | 1.06 | PUVJPVCMQAOWKT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1c(OC2CN(C2)C(=N)NCCF)ccc3CC[B-](O)(O)Oc13 |
| SMILES | CACTVS | 3.385 | OC(=O)c1c(OC2CN(C2)C(=N)NCCF)ccc3CC[B-](O)(O)Oc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/NCCF)\N1CC(C1)Oc2ccc3c(c2C(=O)O)O[B-](CC3)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(CCc2ccc(c(c2O1)C(=O)O)OC3CN(C3)C(=N)NCCF)(O)O |
