data_W15
# 
_chem_comp.id                                    W15 
_chem_comp.name                                  "2-(2-chloro-6-fluorophenyl)ethan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 Cl F N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-03 
_chem_comp.pdbx_modified_date                    2023-05-26 
_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                        173.615 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W15 
_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        8DX8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
W15 C2  C1  C  0 1 Y N N 46.818 -18.234 9.528  0.100  -0.270 0.254  C2  W15 1  
W15 C1  C2  C  0 1 N N N 47.488 -19.589 9.594  -1.360 -0.374 0.613  C1  W15 2  
W15 C3  C3  C  0 1 Y N N 47.484 -17.087 9.136  0.867  -1.416 0.134  C3  W15 3  
W15 C4  C4  C  0 1 Y N N 46.889 -15.855 9.035  2.207  -1.320 -0.197 C4  W15 4  
W15 C5  C5  C  0 1 Y N N 45.552 -15.743 9.352  2.780  -0.079 -0.407 C5  W15 5  
W15 C6  C6  C  0 1 Y N N 44.831 -16.866 9.702  2.015  1.065  -0.286 C6  W15 6  
W15 C7  C7  C  0 1 Y N N 45.474 -18.072 9.811  0.673  0.970  0.039  C7  W15 7  
W15 N   N1  N  0 1 N N N 47.538 -19.687 7.266  -3.616 -0.597 -0.314 N   W15 8  
W15 C   C8  C  0 1 N N N 47.128 -20.432 8.404  -2.193 -0.495 -0.664 C   W15 9  
W15 F   F1  F  0 1 N N N 48.791 -17.194 8.825  0.307  -2.629 0.339  F   W15 10 
W15 CL  CL1 CL 0 0 N N N 44.540 -19.420 10.350 -0.289 2.408  0.183  CL  W15 11 
W15 H1  H1  H  0 1 N N N 47.165 -20.105 10.510 -1.519 -1.254 1.236  H1  W15 12 
W15 H2  H2  H  0 1 N N N 48.579 -19.449 9.618  -1.664 0.518  1.161  H2  W15 13 
W15 H3  H3  H  0 1 N N N 47.455 -14.993 8.715  2.806  -2.214 -0.291 H3  W15 14 
W15 H4  H4  H  0 1 N N N 45.069 -14.777 9.326  3.826  -0.004 -0.665 H4  W15 15 
W15 H5  H5  H  0 1 N N N 43.770 -16.796 9.888  2.463  2.034  -0.450 H5  W15 16 
W15 H6  H6  H  0 1 N N N 47.323 -20.201 6.435  -4.187 -0.678 -1.142 H6  W15 17 
W15 H7  H7  H  0 1 N N N 47.056 -18.811 7.250  -3.779 -1.368 0.315  H7  W15 18 
W15 H9  H9  H  0 1 N N N 46.043 -20.611 8.375  -2.033 0.385  -1.287 H9  W15 19 
W15 H10 H10 H  0 1 N N N 47.657 -21.396 8.443  -1.889 -1.388 -1.212 H10 W15 20 
# 
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 
W15 N  C   SING N N 1  
W15 C  C1  SING N N 2  
W15 F  C3  SING N N 3  
W15 C4 C3  DOUB Y N 4  
W15 C4 C5  SING Y N 5  
W15 C3 C2  SING Y N 6  
W15 C5 C6  DOUB Y N 7  
W15 C2 C1  SING N N 8  
W15 C2 C7  DOUB Y N 9  
W15 C6 C7  SING Y N 10 
W15 C7 CL  SING N N 11 
W15 C1 H1  SING N N 12 
W15 C1 H2  SING N N 13 
W15 C4 H3  SING N N 14 
W15 C5 H4  SING N N 15 
W15 C6 H5  SING N N 16 
W15 N  H6  SING N N 17 
W15 N  H7  SING N N 18 
W15 C  H9  SING N N 19 
W15 C  H10 SING N N 20 
# 
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 
W15 SMILES           ACDLabs              12.01 "Clc1cccc(F)c1CCN"                                            
W15 InChI            InChI                1.06  "InChI=1S/C8H9ClFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4-5,11H2" 
W15 InChIKey         InChI                1.06  NNEMMAAHBKHXLP-UHFFFAOYSA-N                                   
W15 SMILES_CANONICAL CACTVS               3.385 "NCCc1c(F)cccc1Cl"                                            
W15 SMILES           CACTVS               3.385 "NCCc1c(F)cccc1Cl"                                            
W15 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)CCN)F"                                        
W15 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)CCN)F"                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
W15 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2-chloro-6-fluorophenyl)ethan-1-amine"     
W15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(2-chloranyl-6-fluoranyl-phenyl)ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W15 "Create component" 2022-08-03 RCSB 
W15 "Initial release"  2023-05-31 RCSB 
# 
