data_Q9O
# 
_chem_comp.id                                    Q9O 
_chem_comp.name                                  "4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-29 
_chem_comp.pdbx_modified_date                    2024-04-12 
_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                        275.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q9O 
_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        8W4V 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Q9O N1  N1  N 0 1 N N N N N N 0.270  6.628  29.203 3.409  1.349  -0.279 N1  Q9O 1  
Q9O C4  C1  C 0 1 Y N N N N N -0.815 7.074  26.931 2.291  -0.728 0.304  C4  Q9O 2  
Q9O C5  C2  C 0 1 Y N N N N N -0.549 5.798  26.433 2.871  -1.962 0.084  C5  Q9O 3  
Q9O C6  C3  C 0 1 Y N N N N N -0.650 5.506  25.085 2.106  -3.013 -0.389 C6  Q9O 4  
Q9O C7  C4  C 0 1 Y N N N N N -1.038 6.479  24.183 0.758  -2.832 -0.644 C7  Q9O 5  
Q9O C8  C5  C 0 1 Y N N N N N -1.334 7.752  24.635 0.172  -1.601 -0.426 C8  Q9O 6  
Q9O C10 C6  C 0 1 Y N N N N N -1.526 10.575 25.052 -1.515 0.717  0.039  C10 Q9O 7  
Q9O C13 C7  C 0 1 Y N N N N N -1.315 11.874 22.620 -4.206 0.223  -0.410 C13 Q9O 8  
Q9O C15 C8  C 0 1 Y N N N N N -0.259 10.927 24.546 -2.113 1.143  -1.139 C15 Q9O 9  
Q9O C1  C9  C 0 1 N N N N N N 1.636  6.846  28.742 3.936  2.621  0.234  C1  Q9O 10 
Q9O C11 C10 C 0 1 Y N N N N N -2.683 10.863 24.311 -2.268 0.036  0.993  C11 Q9O 11 
Q9O C12 C11 C 0 1 Y N N N N N -2.567 11.511 23.092 -3.612 -0.209 0.766  C12 Q9O 12 
Q9O C14 C12 C 0 1 Y N N N N N -0.163 11.584 23.338 -3.454 0.896  -1.362 C14 Q9O 13 
Q9O C2  C13 C 0 1 N N N N N N 0.158  6.964  30.624 4.332  0.751  -1.252 C2  Q9O 14 
Q9O C3  C14 C 0 1 N N N N N N -0.699 7.401  28.408 3.125  0.416  0.820  C3  Q9O 15 
Q9O C9  C15 C 0 1 Y N N N N N -1.230 8.060  26.017 0.939  -0.541 0.044  C9  Q9O 16 
Q9O O1  O1  O 0 1 N N N N N N -1.215 12.496 21.418 -5.526 -0.018 -0.633 O1  Q9O 17 
Q9O O2  O2  O 0 1 N N N N N N -3.923 10.514 24.732 -1.684 -0.387 2.146  O2  Q9O 18 
Q9O S1  S1  S 0 1 N N N N N N -1.608 9.697  26.593 0.195  1.031  0.324  S1  Q9O 19 
Q9O H2  H2  H 0 1 N N N N N N -0.256 5.017  27.119 3.922  -2.107 0.281  H2  Q9O 20 
Q9O H3  H3  H 0 1 N N N N N N -0.424 4.510  24.734 2.562  -3.976 -0.561 H3  Q9O 21 
Q9O H4  H4  H 0 1 N N N N N N -1.110 6.246  23.131 0.163  -3.656 -1.009 H4  Q9O 22 
Q9O H5  H5  H 0 1 N N N N N N -1.645 8.514  23.935 -0.880 -1.461 -0.625 H5  Q9O 23 
Q9O H6  H6  H 0 1 N N N N N N 0.634  10.683 25.103 -1.530 1.667  -1.882 H6  Q9O 24 
Q9O H7  H7  H 0 1 N N N N N N 2.330  6.254  29.357 4.138  3.293  -0.600 H7  Q9O 25 
Q9O H8  H8  H 0 1 N N N N N N 1.722  6.535  27.690 3.202  3.077  0.899  H8  Q9O 26 
Q9O H9  H9  H 0 1 N N N N N N 1.887  7.913  28.830 4.859  2.437  0.783  H9  Q9O 27 
Q9O H10 H10 H 0 1 N N N N N N -3.450 11.733 22.511 -4.198 -0.733 1.507  H10 Q9O 28 
Q9O H11 H11 H 0 1 N N N N N N 0.804  11.872 22.952 -3.919 1.232  -2.278 H11 Q9O 29 
Q9O H12 H12 H 0 1 N N N N N N 0.889  6.377  31.199 5.316  0.637  -0.797 H12 Q9O 30 
Q9O H13 H13 H 0 1 N N N N N N 0.358  8.037  30.764 3.957  -0.226 -1.556 H13 Q9O 31 
Q9O H14 H14 H 0 1 N N N N N N -0.858 6.731  30.977 4.409  1.398  -2.126 H14 Q9O 32 
Q9O H15 H15 H 0 1 N N N N N N -0.420 8.462  28.489 4.063  0.031  1.220  H15 Q9O 33 
Q9O H16 H16 H 0 1 N N N N N N -1.691 7.247  28.858 2.580  0.937  1.607  H16 Q9O 34 
Q9O H17 H17 H 0 1 N N N N N N -0.302 12.680 21.231 -6.113 0.680  -0.312 H17 Q9O 35 
Q9O H18 H18 H 0 1 N N N N N N -3.861 10.081 25.575 -1.720 0.258  2.865  H18 Q9O 36 
# 
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 
Q9O O1  C13 SING N N 1  
Q9O C13 C12 DOUB Y N 2  
Q9O C13 C14 SING Y N 3  
Q9O C12 C11 SING Y N 4  
Q9O C14 C15 DOUB Y N 5  
Q9O C7  C8  DOUB Y N 6  
Q9O C7  C6  SING Y N 7  
Q9O C11 O2  SING N N 8  
Q9O C11 C10 DOUB Y N 9  
Q9O C15 C10 SING Y N 10 
Q9O C8  C9  SING Y N 11 
Q9O C10 S1  SING N N 12 
Q9O C6  C5  DOUB Y N 13 
Q9O C9  S1  SING N N 14 
Q9O C9  C4  DOUB Y N 15 
Q9O C5  C4  SING Y N 16 
Q9O C4  C3  SING N N 17 
Q9O C3  N1  SING N N 18 
Q9O C1  N1  SING N N 19 
Q9O N1  C2  SING N N 20 
Q9O C5  H2  SING N N 21 
Q9O C6  H3  SING N N 22 
Q9O C7  H4  SING N N 23 
Q9O C8  H5  SING N N 24 
Q9O C15 H6  SING N N 25 
Q9O C1  H7  SING N N 26 
Q9O C1  H8  SING N N 27 
Q9O C1  H9  SING N N 28 
Q9O C12 H10 SING N N 29 
Q9O C14 H11 SING N N 30 
Q9O C2  H12 SING N N 31 
Q9O C2  H13 SING N N 32 
Q9O C2  H14 SING N N 33 
Q9O C3  H15 SING N N 34 
Q9O C3  H16 SING N N 35 
Q9O O1  H17 SING N N 36 
Q9O O2  H18 SING N N 37 
# 
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 
Q9O InChI            InChI                1.06  "InChI=1S/C15H17NO2S/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18/h3-9,17-18H,10H2,1-2H3" 
Q9O InChIKey         InChI                1.06  XGVORBBXGSPMOG-UHFFFAOYSA-N                                                                         
Q9O SMILES_CANONICAL CACTVS               3.385 "CN(C)Cc1ccccc1Sc2ccc(O)cc2O"                                                                       
Q9O SMILES           CACTVS               3.385 "CN(C)Cc1ccccc1Sc2ccc(O)cc2O"                                                                       
Q9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1ccccc1Sc2ccc(cc2O)O"                                                                       
Q9O SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1ccccc1Sc2ccc(cc2O)O"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           Q9O 
_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-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q9O "Create component" 2023-08-29 PDBC 
Q9O "Initial release"  2024-04-17 RCSB 
# 
