data_A1D8X
# 
_chem_comp.id                                    A1D8X 
_chem_comp.name                                  "(4~{S})-4-(3-fluoranyl-2-methyl-phenyl)-1,3-oxazolidin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-07 
_chem_comp.pdbx_modified_date                    2024-07-19 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        194.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8X 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8ZSS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1D8X C11 C1  C 0 1 Y N N N N N 106.485 103.274 75.554 -2.745 -0.063 0.017  C11 A1D8X 1  
A1D8X C12 C2  C 0 1 N N N N N N 105.429 105.108 74.003 -1.532 2.079  -0.444 C12 A1D8X 2  
A1D8X C13 C3  C 0 1 Y N N N N N 105.728 102.999 78.072 -1.565 -2.130 0.292  C13 A1D8X 3  
A1D8X C14 C4  C 0 1 Y N N N N N 106.603 102.560 76.896 -2.754 -1.427 0.256  C14 A1D8X 4  
A1D8X C05 C5  C 0 1 N N S N N N 103.631 106.018 76.408 0.952  0.607  -0.367 C05 A1D8X 5  
A1D8X C06 C6  C 0 1 Y N N N N N 104.632 104.860 76.529 -0.355 -0.110 -0.148 C06 A1D8X 6  
A1D8X C07 C7  C 0 1 N N N N N N 102.416 105.650 75.601 1.546  1.097  0.976  C07 A1D8X 7  
A1D8X C08 C8  C 0 1 Y N N N N N 105.509 104.421 75.365 -1.544 0.595  -0.185 C08 A1D8X 8  
A1D8X C09 C9  C 0 1 Y N N N N N 104.745 104.154 77.874 -0.366 -1.471 0.091  C09 A1D8X 9  
A1D8X C10 C10 C 0 1 N N N N N N 101.765 105.771 77.776 3.072  -0.122 -0.149 C10 A1D8X 10 
A1D8X F01 F1  F 0 1 N N N N N N 107.267 102.880 74.511 -3.908 0.623  -0.024 F01 A1D8X 11 
A1D8X N03 N1  N 0 1 N N N N N N 103.116 106.322 77.695 1.993  -0.328 -0.839 N03 A1D8X 12 
A1D8X N04 N2  N 0 1 N N N N N N 100.875 105.855 78.917 4.229  -0.837 -0.337 N04 A1D8X 13 
A1D8X O02 O1  O 0 1 N N N N N N 101.471 105.137 76.552 2.953  0.858  0.769  O02 A1D8X 14 
A1D8X H1  H1  H 0 1 N N N N N N 104.678 104.601 73.379 -1.456 2.613  0.503  H1  A1D8X 15 
A1D8X H2  H2  H 0 1 N N N N N N 105.141 106.161 74.140 -0.678 2.332  -1.073 H2  A1D8X 16 
A1D8X H3  H3  H 0 1 N N N N N N 106.410 105.058 73.509 -2.454 2.367  -0.950 H3  A1D8X 17 
A1D8X H4  H4  H 0 1 N N N N N N 105.803 102.501 79.027 -1.571 -3.194 0.478  H4  A1D8X 18 
A1D8X H5  H5  H 0 1 N N N N N N 107.303 101.746 77.016 -3.690 -1.942 0.414  H5  A1D8X 19 
A1D8X H6  H6  H 0 1 N N N N N N 104.129 106.891 75.961 0.828  1.435  -1.064 H6  A1D8X 20 
A1D8X H7  H7  H 0 1 N N N N N N 102.008 106.536 75.092 1.347  2.158  1.127  H7  A1D8X 21 
A1D8X H8  H8  H 0 1 N N N N N N 102.667 104.882 74.855 1.167  0.507  1.810  H8  A1D8X 22 
A1D8X H9  H9  H 0 1 N N N N N N 104.124 104.473 78.698 0.564  -2.021 0.120  H9  A1D8X 23 
A1D8X H13 H13 H 0 1 N N N N N N 99.966  105.441 78.873 4.265  -1.533 -1.011 H13 A1D8X 24 
A1D8X H14 H14 H 0 1 N N N N N N 101.170 106.327 79.748 5.011  -0.645 0.205  H14 A1D8X 25 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1D8X C12 C08 SING N N 1  
A1D8X F01 C11 SING N N 2  
A1D8X C08 C11 DOUB Y N 3  
A1D8X C08 C06 SING Y N 4  
A1D8X C11 C14 SING Y N 5  
A1D8X C07 C05 SING N N 6  
A1D8X C07 O02 SING N N 7  
A1D8X C05 C06 SING N N 8  
A1D8X C05 N03 SING N N 9  
A1D8X C06 C09 DOUB Y N 10 
A1D8X O02 C10 SING N N 11 
A1D8X C14 C13 DOUB Y N 12 
A1D8X N03 C10 DOUB N N 13 
A1D8X C10 N04 SING N N 14 
A1D8X C09 C13 SING Y N 15 
A1D8X C12 H1  SING N N 16 
A1D8X C12 H2  SING N N 17 
A1D8X C12 H3  SING N N 18 
A1D8X C13 H4  SING N N 19 
A1D8X C14 H5  SING N N 20 
A1D8X C05 H6  SING N N 21 
A1D8X C07 H7  SING N N 22 
A1D8X C07 H8  SING N N 23 
A1D8X C09 H9  SING N N 24 
A1D8X N04 H13 SING N N 25 
A1D8X N04 H14 SING N N 26 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1D8X InChI            InChI                1.06  "InChI=1S/C10H11FN2O/c1-6-7(3-2-4-8(6)11)9-5-14-10(12)13-9/h2-4,9H,5H2,1H3,(H2,12,13)/t9-/m1/s1" 
A1D8X InChIKey         InChI                1.06  IOHOUWIYOVWGHV-SECBINFHSA-N                                                                      
A1D8X SMILES_CANONICAL CACTVS               3.385 "Cc1c(F)cccc1[C@H]2COC(=N2)N"                                                                    
A1D8X SMILES           CACTVS               3.385 "Cc1c(F)cccc1[CH]2COC(=N2)N"                                                                     
A1D8X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1F)[C@H]2COC(=N2)N"                                                                    
A1D8X SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1F)C2COC(=N2)N"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D8X 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(4~{S})-4-(3-fluoranyl-2-methyl-phenyl)-4,5-dihydro-1,3-oxazol-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8X "Create component" 2024-06-07 PDBC 
A1D8X "Initial release"  2024-07-24 RCSB 
# 
