data_A1D5Y
# 
_chem_comp.id                                    A1D5Y 
_chem_comp.name                                  "(1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-04 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        328.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D5Y 
_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        8Y59 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1D5Y C05  C1  C 0 1 N N N N N N -24.989 24.960 7.307  3.248  -3.215 -1.041 C05  A1D5Y 1  
A1D5Y C06  C2  C 0 1 N N N N N N -24.495 24.864 9.624  2.862  -5.234 0.240  C06  A1D5Y 2  
A1D5Y C07  C3  C 0 1 N N N N N N -21.614 24.458 12.416 3.959  2.582  1.124  C07  A1D5Y 3  
A1D5Y C08  C4  C 0 1 Y N N N N N -17.378 24.389 3.810  -4.715 -1.262 -0.580 C08  A1D5Y 4  
A1D5Y C09  C5  C 0 1 Y N N N N N -18.606 25.049 3.801  -3.753 -2.245 -0.461 C09  A1D5Y 5  
A1D5Y C10  C6  C 0 1 Y N N N N N -16.955 23.818 4.996  -4.381 0.062  -0.361 C10  A1D5Y 6  
A1D5Y C11  C7  C 0 1 Y N N N N N -19.381 25.132 4.951  -2.455 -1.910 -0.121 C11  A1D5Y 7  
A1D5Y C12  C8  C 0 1 Y N N N N N -17.512 23.461 10.228 -0.277 3.336  -0.073 C12  A1D5Y 8  
A1D5Y C13  C9  C 0 1 Y N N N N N -18.179 23.879 11.379 1.100  3.379  -0.193 C13  A1D5Y 9  
A1D5Y C14  C10 C 0 1 Y N N N N N -19.827 24.874 9.914  1.200  1.006  0.107  C14  A1D5Y 10 
A1D5Y C15  C11 C 0 1 N N N N N N -20.744 25.710 7.406  0.001  -1.332 1.092  C15  A1D5Y 11 
A1D5Y C16  C12 C 0 1 N N N N N N -23.138 26.173 8.161  1.554  -3.247 0.689  C16  A1D5Y 12 
A1D5Y C17  C13 C 0 1 N N N N N N -22.116 25.114 7.660  0.724  -2.150 0.020  C17  A1D5Y 13 
A1D5Y C18  C14 C 0 1 Y N N N N N -17.720 23.924 6.152  -3.082 0.407  -0.015 C18  A1D5Y 14 
A1D5Y C19  C15 C 0 1 Y N N N N N -17.989 23.737 8.947  -0.923 2.125  0.136  C19  A1D5Y 15 
A1D5Y C20  C16 C 0 1 Y N N N N N -18.967 24.578 6.185  -2.109 -0.582 0.103  C20  A1D5Y 16 
A1D5Y C21  C17 C 0 1 Y N N N N N -19.175 24.461 8.717  -0.185 0.952  0.230  C21  A1D5Y 17 
A1D5Y C22  C18 C 0 1 Y N N N N N -19.376 24.605 11.223 1.837  2.213  -0.103 C22  A1D5Y 18 
A1D5Y C23  C19 C 0 1 N N S N N N -20.211 25.129 12.394 3.337  2.258  -0.235 C23  A1D5Y 19 
A1D5Y N03  N1  N 0 1 N N N N N N -19.695 24.688 7.397  -0.794 -0.281 0.451  N03  A1D5Y 20 
A1D5Y N04  N2  N 0 1 N N N N N N -24.464 25.661 8.433  2.248  -4.032 -0.340 N04  A1D5Y 21 
A1D5Y O02  O1  O 0 1 N N N N N N -20.261 26.550 12.244 3.702  3.267  -1.179 O02  A1D5Y 22 
A1D5Y S01  S1  S 0 1 N N N N N N -17.068 23.121 7.587  -2.680 2.099  0.252  S01  A1D5Y 23 
A1D5Y H052 H1  H 0 0 N N N N N N -25.995 24.584 7.545  3.984  -2.849 -0.325 H052 A1D5Y 24 
A1D5Y H051 H2  H 0 0 N N N N N N -25.046 25.641 6.445  3.747  -3.821 -1.797 H051 A1D5Y 25 
A1D5Y H053 H3  H 0 0 N N N N N N -24.330 24.114 7.062  2.755  -2.369 -1.520 H053 A1D5Y 26 
A1D5Y H062 H4  H 0 0 N N N N N N -24.082 25.442 10.464 3.585  -4.941 1.002  H062 A1D5Y 27 
A1D5Y H061 H5  H 0 0 N N N N N N -25.534 24.582 9.849  2.089  -5.855 0.692  H061 A1D5Y 28 
A1D5Y H063 H6  H 0 0 N N N N N N -23.893 23.956 9.473  3.369  -5.797 -0.544 H063 A1D5Y 29 
A1D5Y H071 H7  H 0 0 N N N N N N -22.195 24.849 13.264 3.681  1.812  1.844  H071 A1D5Y 30 
A1D5Y H073 H8  H 0 0 N N N N N N -22.141 24.681 11.477 5.045  2.615  1.029  H073 A1D5Y 31 
A1D5Y H072 H9  H 0 0 N N N N N N -21.498 23.369 12.522 3.596  3.550  1.469  H072 A1D5Y 32 
A1D5Y H081 H10 H 0 0 N N N N N N -16.775 24.326 2.916  -5.727 -1.526 -0.850 H081 A1D5Y 33 
A1D5Y H091 H11 H 0 0 N N N N N N -18.960 25.502 2.887  -4.014 -3.279 -0.633 H091 A1D5Y 34 
A1D5Y H101 H12 H 0 0 N N N N N N -16.018 23.282 5.025  -5.134 0.831  -0.458 H101 A1D5Y 35 
A1D5Y H111 H13 H 0 0 N N N N N N -20.334 25.638 4.901  -1.707 -2.683 -0.029 H111 A1D5Y 36 
A1D5Y H121 H14 H 0 0 N N N N N N -16.593 22.903 10.332 -0.852 4.248  -0.144 H121 A1D5Y 37 
A1D5Y H131 H15 H 0 0 N N N N N N -17.790 23.653 12.361 1.599  4.322  -0.356 H131 A1D5Y 38 
A1D5Y H141 H16 H 0 0 N N N N N N -20.741 25.439 9.811  1.780  0.097  0.177  H141 A1D5Y 39 
A1D5Y H151 H17 H 0 0 N N N N N N -20.522 26.440 8.198  -0.656 -1.985 1.666  H151 A1D5Y 40 
A1D5Y H152 H18 H 0 0 N N N N N N -20.753 26.219 6.431  0.734  -0.877 1.758  H152 A1D5Y 41 
A1D5Y H161 H19 H 0 0 N N N N N N -22.745 26.614 9.089  2.287  -2.792 1.355  H161 A1D5Y 42 
A1D5Y H162 H20 H 0 0 N N N N N N -23.225 26.954 7.392  0.897  -3.900 1.263  H162 A1D5Y 43 
A1D5Y H171 H21 H 0 0 N N N N N N -22.491 24.677 6.723  -0.010 -2.604 -0.646 H171 A1D5Y 44 
A1D5Y H172 H22 H 0 0 N N N N N N -22.023 24.325 8.421  1.380  -1.496 -0.555 H172 A1D5Y 45 
A1D5Y H231 H23 H 0 0 N N N N N N -19.695 24.872 13.331 3.701  1.290  -0.580 H231 A1D5Y 46 
A1D5Y H021 H25 H 0 0 N N N N N N -20.772 26.926 12.951 4.656  3.352  -1.315 H021 A1D5Y 47 
# 
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 
A1D5Y C09 C08  DOUB Y N 1  
A1D5Y C09 C11  SING Y N 2  
A1D5Y C08 C10  SING Y N 3  
A1D5Y C11 C20  DOUB Y N 4  
A1D5Y C10 C18  DOUB Y N 5  
A1D5Y C18 C20  SING Y N 6  
A1D5Y C18 S01  SING N N 7  
A1D5Y C20 N03  SING N N 8  
A1D5Y C05 N04  SING N N 9  
A1D5Y N03 C15  SING N N 10 
A1D5Y N03 C21  SING N N 11 
A1D5Y C15 C17  SING N N 12 
A1D5Y S01 C19  SING N N 13 
A1D5Y C17 C16  SING N N 14 
A1D5Y C16 N04  SING N N 15 
A1D5Y N04 C06  SING N N 16 
A1D5Y C21 C19  DOUB Y N 17 
A1D5Y C21 C14  SING Y N 18 
A1D5Y C19 C12  SING Y N 19 
A1D5Y C14 C22  DOUB Y N 20 
A1D5Y C12 C13  DOUB Y N 21 
A1D5Y C22 C13  SING Y N 22 
A1D5Y C22 C23  SING N N 23 
A1D5Y O02 C23  SING N N 24 
A1D5Y C23 C07  SING N N 25 
A1D5Y C05 H052 SING N N 26 
A1D5Y C05 H051 SING N N 27 
A1D5Y C05 H053 SING N N 28 
A1D5Y C06 H062 SING N N 29 
A1D5Y C06 H061 SING N N 30 
A1D5Y C06 H063 SING N N 31 
A1D5Y C07 H071 SING N N 32 
A1D5Y C07 H073 SING N N 33 
A1D5Y C07 H072 SING N N 34 
A1D5Y C08 H081 SING N N 35 
A1D5Y C09 H091 SING N N 36 
A1D5Y C10 H101 SING N N 37 
A1D5Y C11 H111 SING N N 38 
A1D5Y C12 H121 SING N N 39 
A1D5Y C13 H131 SING N N 40 
A1D5Y C14 H141 SING N N 41 
A1D5Y C15 H151 SING N N 42 
A1D5Y C15 H152 SING N N 43 
A1D5Y C16 H161 SING N N 44 
A1D5Y C16 H162 SING N N 45 
A1D5Y C17 H171 SING N N 46 
A1D5Y C17 H172 SING N N 47 
A1D5Y C23 H231 SING N N 48 
A1D5Y O02 H021 SING N N 49 
# 
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 
A1D5Y InChI            InChI                1.06  "InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/t14-/m0/s1" 
A1D5Y InChIKey         InChI                1.06  ZIJWCRNUEBJMSQ-AWEZNQCLSA-N                                                                                                                
A1D5Y SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1"                                                                                                  
A1D5Y SMILES           CACTVS               3.385 "C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1"                                                                                                   
A1D5Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C)O"                                                                                               
A1D5Y SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C)O"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1D5Y 
_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        "(1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D5Y "Create component" 2024-02-04 PDBC 
A1D5Y "Initial release"  2024-10-09 RCSB 
# 
