data_A1ATX
# 
_chem_comp.id                                    A1ATX 
_chem_comp.name                                  "(1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-31 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        326.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ATX 
_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        9C2F 
_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.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 
A1ATX C10 C1  C 0 1 N N N N N N 200.843 180.534 155.609 5.129  -1.766 1.672  C10 A1ATX 1  
A1ATX N12 N1  N 0 1 N N N N N N 199.104 177.516 160.065 0.754  1.109  -0.491 N12 A1ATX 2  
A1ATX C13 C2  C 0 1 N N N N N N 199.270 178.471 161.165 -0.573 0.888  0.100  C13 A1ATX 3  
A1ATX C15 C3  C 0 1 Y N N N N N 199.955 180.753 161.788 -3.011 0.914  -0.351 C15 A1ATX 4  
A1ATX C20 C4  C 0 1 Y N N N N N 200.390 182.875 160.409 -3.181 -1.618 -0.919 C20 A1ATX 5  
A1ATX C21 C5  C 0 1 Y N N N N N 200.619 184.242 160.438 -3.953 -2.735 -0.826 C21 A1ATX 6  
A1ATX C22 C6  C 0 1 Y N N N N N 200.667 184.921 161.637 -5.195 -2.701 -0.205 C22 A1ATX 7  
A1ATX C01 C7  C 0 1 N N N N N N 197.469 177.840 158.300 2.040  2.149  1.315  C01 A1ATX 8  
A1ATX C02 C8  C 0 1 N N R N N N 198.844 178.241 158.814 1.816  0.876  0.497  C02 A1ATX 9  
A1ATX C03 C9  C 0 1 Y N N N N N 199.943 177.866 157.840 3.091  0.504  -0.214 C03 A1ATX 10 
A1ATX C04 C10 C 0 1 Y N N N N N 200.592 176.637 157.927 3.298  0.911  -1.519 C04 A1ATX 11 
A1ATX C05 C11 C 0 1 Y N N N N N 201.608 176.297 157.045 4.467  0.572  -2.175 C05 A1ATX 12 
A1ATX C06 C12 C 0 1 Y N N N N N 202.015 177.183 156.059 5.434  -0.175 -1.528 C06 A1ATX 13 
A1ATX C07 C13 C 0 1 Y N N N N N 201.378 178.407 155.980 5.234  -0.586 -0.221 C07 A1ATX 14 
A1ATX C08 C14 C 0 1 Y N N N N N 200.370 178.748 156.850 4.056  -0.244 0.440  C08 A1ATX 15 
A1ATX C14 C15 C 0 1 N N N N N N 199.855 179.771 160.654 -1.650 1.140  -0.957 C14 A1ATX 16 
A1ATX C18 C16 C 0 1 Y N N N N N 200.257 182.879 162.812 -4.897 -0.380 0.245  C18 A1ATX 17 
A1ATX C19 C17 C 0 1 Y N N N N N 200.205 182.172 161.599 -3.635 -0.394 -0.381 C19 A1ATX 18 
A1ATX C23 C18 C 0 1 Y N N N N N 200.487 184.247 162.834 -5.665 -1.532 0.327  C23 A1ATX 19 
A1ATX N16 N2  N 0 1 Y N N N N N 199.826 180.434 163.121 -3.655 1.874  0.214  N16 A1ATX 20 
A1ATX O09 O1  O 0 1 N N N N N N 199.911 180.014 156.561 4.098  -0.762 1.703  O09 A1ATX 21 
A1ATX O11 O2  O 0 1 N N N N N N 201.605 179.440 155.099 6.014  -1.317 0.628  O11 A1ATX 22 
A1ATX S17 S1  S 0 1 Y N N N N N 199.998 181.777 164.109 -5.137 1.284  0.784  S17 A1ATX 23 
A1ATX H1  H1  H 0 1 N N N N N N 201.511 181.259 156.097 5.653  -1.806 2.627  H1  A1ATX 24 
A1ATX H2  H2  H 0 1 N N N N N N 200.303 181.028 154.788 4.707  -2.741 1.427  H2  A1ATX 25 
A1ATX H3  H3  H 0 1 N N N N N N 198.334 176.910 160.264 0.824  2.035  -0.885 H3  A1ATX 26 
A1ATX H5  H5  H 0 1 N N N N N N 198.290 178.670 161.623 -0.646 -0.140 0.455  H5  A1ATX 27 
A1ATX H6  H6  H 0 1 N N N N N N 199.946 178.041 161.919 -0.717 1.573  0.936  H6  A1ATX 28 
A1ATX H7  H7  H 0 1 N N N N N N 200.355 182.354 159.464 -2.219 -1.668 -1.407 H7  A1ATX 29 
A1ATX H8  H8  H 0 1 N N N N N N 200.761 184.780 159.513 -3.593 -3.664 -1.243 H8  A1ATX 30 
A1ATX H9  H9  H 0 1 N N N N N N 200.846 185.986 161.643 -5.791 -3.599 -0.142 H9  A1ATX 31 
A1ATX H10 H10 H 0 1 N N N N N N 196.703 178.130 159.035 2.335  2.961  0.650  H10 A1ATX 32 
A1ATX H11 H11 H 0 1 N N N N N N 197.272 178.349 157.345 1.117  2.418  1.830  H11 A1ATX 33 
A1ATX H12 H12 H 0 1 N N N N N N 197.438 176.751 158.148 2.828  1.976  2.049  H12 A1ATX 34 
A1ATX H13 H13 H 0 1 N N N N N N 198.866 179.326 158.993 1.521  0.064  1.163  H13 A1ATX 35 
A1ATX H14 H14 H 0 1 N N N N N N 200.299 175.936 158.695 2.545  1.494  -2.028 H14 A1ATX 36 
A1ATX H15 H15 H 0 1 N N N N N N 202.087 175.332 157.127 4.625  0.892  -3.194 H15 A1ATX 37 
A1ATX H16 H16 H 0 1 N N N N N N 202.807 176.924 155.372 6.346  -0.439 -2.043 H16 A1ATX 38 
A1ATX H17 H17 H 0 1 N N N N N N 200.857 179.585 160.240 -1.577 2.168  -1.312 H17 A1ATX 39 
A1ATX H18 H18 H 0 1 N N N N N N 199.204 180.183 159.868 -1.506 0.456  -1.793 H18 A1ATX 40 
A1ATX H19 H19 H 0 1 N N N N N N 200.525 184.780 163.773 -6.631 -1.506 0.809  H19 A1ATX 41 
# 
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 
A1ATX O11 C10 SING N N 1  
A1ATX O11 C07 SING N N 2  
A1ATX C10 O09 SING N N 3  
A1ATX C07 C06 DOUB Y N 4  
A1ATX C07 C08 SING Y N 5  
A1ATX C06 C05 SING Y N 6  
A1ATX O09 C08 SING N N 7  
A1ATX C08 C03 DOUB Y N 8  
A1ATX C05 C04 DOUB Y N 9  
A1ATX C03 C04 SING Y N 10 
A1ATX C03 C02 SING N N 11 
A1ATX C01 C02 SING N N 12 
A1ATX C02 N12 SING N N 13 
A1ATX N12 C13 SING N N 14 
A1ATX C20 C21 DOUB Y N 15 
A1ATX C20 C19 SING Y N 16 
A1ATX C21 C22 SING Y N 17 
A1ATX C14 C13 SING N N 18 
A1ATX C14 C15 SING N N 19 
A1ATX C19 C15 SING Y N 20 
A1ATX C19 C18 DOUB Y N 21 
A1ATX C22 C23 DOUB Y N 22 
A1ATX C15 N16 DOUB Y N 23 
A1ATX C18 C23 SING Y N 24 
A1ATX C18 S17 SING Y N 25 
A1ATX N16 S17 SING Y N 26 
A1ATX C10 H1  SING N N 27 
A1ATX C10 H2  SING N N 28 
A1ATX N12 H3  SING N N 29 
A1ATX C13 H5  SING N N 30 
A1ATX C13 H6  SING N N 31 
A1ATX C20 H7  SING N N 32 
A1ATX C21 H8  SING N N 33 
A1ATX C22 H9  SING N N 34 
A1ATX C01 H10 SING N N 35 
A1ATX C01 H11 SING N N 36 
A1ATX C01 H12 SING N N 37 
A1ATX C02 H13 SING N N 38 
A1ATX C04 H14 SING N N 39 
A1ATX C05 H15 SING N N 40 
A1ATX C06 H16 SING N N 41 
A1ATX C14 H17 SING N N 42 
A1ATX C14 H18 SING N N 43 
A1ATX C23 H19 SING N N 44 
# 
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 
A1ATX SMILES           ACDLabs              12.01 "CC(NCCc1nsc2ccccc21)c1cccc2OCOc21"                                                                                               
A1ATX InChI            InChI                1.06  "InChI=1S/C18H18N2O2S/c1-12(13-6-4-7-16-18(13)22-11-21-16)19-10-9-15-14-5-2-3-8-17(14)23-20-15/h2-8,12,19H,9-11H2,1H3/t12-/m1/s1" 
A1ATX InChIKey         InChI                1.06  NSLXTKXZHISXFJ-GFCCVEGCSA-N                                                                                                       
A1ATX SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NCCc1nsc2ccccc12)c3cccc4OCOc34"                                                                                          
A1ATX SMILES           CACTVS               3.385 "C[CH](NCCc1nsc2ccccc12)c3cccc4OCOc34"                                                                                            
A1ATX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1cccc2c1OCO2)NCCc3c4ccccc4sn3"                                                                                           
A1ATX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc2c1OCO2)NCCc3c4ccccc4sn3"                                                                                               
# 
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 
A1ATX "SYSTEMATIC NAME" ACDLabs              12.01 "(1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine" 
A1ATX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R})-1-(1,3-benzodioxol-4-yl)-~{N}-[2-(1,2-benzothiazol-3-yl)ethyl]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 
A1ATX "Create component" 2024-05-31 RCSB 
A1ATX "Initial release"  2024-10-02 RCSB 
# 
