data_QQ6
# 
_chem_comp.id                                    QQ6 
_chem_comp.name                                  "(4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzothiopyran-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 Cl 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                     2023-08-18 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        354.853 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QQ6 
_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        7GJQ 
_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_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 
QQ6 N1  N1  N  0 1 Y N N N N N -16.626 4.168 25.602 3.178  0.202  -2.386 N1  QQ6 1  
QQ6 C4  C1  C  0 1 N N N N N N -22.064 7.448 29.042 -3.378 -2.915 0.606  C4  QQ6 2  
QQ6 C5  C2  C  0 1 N N N N N N -22.596 6.402 28.074 -2.072 -2.648 -0.158 C5  QQ6 3  
QQ6 C6  C3  C  0 1 N N R N N N -21.904 5.051 28.290 -1.425 -1.391 0.396  C6  QQ6 4  
QQ6 C7  C4  C  0 1 N N N N N N -20.398 5.139 28.031 -0.128 -1.155 -0.334 C7  QQ6 5  
QQ6 C8  C5  C  0 1 Y N N N N N -18.755 5.194 26.160 2.116  -0.372 -0.358 C8  QQ6 6  
QQ6 C10 C6  C  0 1 Y N N N N N -16.139 5.364 25.309 4.360  0.288  -1.823 C10 QQ6 7  
QQ6 C13 C7  C  0 1 Y N N N N N -17.085 8.967 25.214 5.839  -0.123 1.528  C13 QQ6 8  
QQ6 C15 C8  C  0 1 Y N N N N N -18.975 7.686 25.931 3.483  -0.545 1.683  C15 QQ6 9  
QQ6 C17 C9  C  0 1 Y N N N N N -22.185 4.478 29.666 -2.281 -0.166 0.264  C17 QQ6 10 
QQ6 O   O1  O  0 1 N N N N N N -19.580 5.224 28.949 -0.055 -1.371 -1.525 O   QQ6 11 
QQ6 S   S1  S  0 1 N N N N N N -22.416 7.041 30.766 -4.586 -1.675 0.059  S   QQ6 12 
QQ6 C3  C10 C  0 1 Y N N N N N -22.342 5.284 30.801 -3.656 -0.176 0.124  C3  QQ6 13 
QQ6 C2  C11 C  0 1 Y N N N N N -22.512 4.711 32.062 -4.357 1.027  0.025  C2  QQ6 14 
QQ6 C1  C12 C  0 1 Y N N N N N -22.538 3.335 32.200 -3.690 2.232  0.053  C1  QQ6 15 
QQ6 C18 C13 C  0 1 Y N N N N N -22.241 3.095 29.824 -1.618 1.059  0.288  C18 QQ6 16 
QQ6 C   C14 C  0 1 Y N N N N N -22.397 2.547 31.081 -2.312 2.246  0.183  C   QQ6 17 
QQ6 CL  CL1 CL 0 0 N N N N N N -22.318 0.816 31.262 -1.457 3.757  0.214  CL  QQ6 18 
QQ6 N   N2  N  0 1 N N N N N N -20.050 5.109 26.720 0.950  -0.702 0.336  N   QQ6 19 
QQ6 C16 C15 C  0 1 Y N N N N N -18.231 6.483 25.828 3.358  -0.296 0.310  C16 QQ6 20 
QQ6 C14 C16 C  0 1 Y N N N N N -18.406 8.892 25.630 4.709  -0.456 2.272  C14 QQ6 21 
QQ6 C12 C17 C  0 1 Y N N N N N -16.329 7.837 25.095 5.754  0.125  0.192  C12 QQ6 22 
QQ6 C11 C18 C  0 1 Y N N N N N -16.878 6.567 25.397 4.507  0.044  -0.449 C11 QQ6 23 
QQ6 C9  C19 C  0 1 Y N N N N N -17.899 4.100 26.011 2.082  -0.113 -1.712 C9  QQ6 24 
QQ6 H1  H1  H  0 1 N N N N N N -20.974 7.525 28.914 -3.744 -3.916 0.376  H1  QQ6 25 
QQ6 H2  H2  H  0 1 N N N N N N -22.530 8.416 28.806 -3.207 -2.820 1.678  H2  QQ6 26 
QQ6 H3  H3  H  0 1 N N N N N N -22.412 6.739 27.043 -1.396 -3.493 -0.031 H3  QQ6 27 
QQ6 H4  H4  H  0 1 N N N N N N -23.678 6.282 28.233 -2.291 -2.510 -1.217 H4  QQ6 28 
QQ6 H5  H5  H  0 1 N N N N N N -22.321 4.351 27.551 -1.204 -1.549 1.452  H5  QQ6 29 
QQ6 H6  H6  H  0 1 N N N N N N -15.112 5.425 24.982 5.222  0.548  -2.419 H6  QQ6 30 
QQ6 H7  H7  H  0 1 N N N N N N -16.651 9.928 24.982 6.799  -0.059 2.020  H7  QQ6 31 
QQ6 H8  H8  H  0 1 N N N N N N -20.006 7.649 26.252 2.615  -0.804 2.270  H8  QQ6 32 
QQ6 H9  H9  H  0 1 N N N N N N -22.623 5.343 32.931 -5.432 1.013  -0.075 H9  QQ6 33 
QQ6 H10 H10 H  0 1 N N N N N N -22.667 2.885 33.173 -4.238 3.159  -0.025 H10 QQ6 34 
QQ6 H11 H11 H  0 1 N N N N N N -22.162 2.450 28.961 -0.543 1.079  0.390  H11 QQ6 35 
QQ6 H12 H12 H  0 1 N N N N N N -20.803 5.015 26.069 0.916  -0.606 1.301  H12 QQ6 36 
QQ6 H13 H13 H  0 1 N N N N N N -18.991 9.796 25.717 4.806  -0.648 3.330  H13 QQ6 37 
QQ6 H14 H14 H  0 1 N N N N N N -15.303 7.912 24.767 6.639  0.383  -0.371 H14 QQ6 38 
QQ6 H15 H15 H  0 1 N N N N N N -18.295 3.123 26.244 1.138  -0.167 -2.235 H15 QQ6 39 
# 
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 
QQ6 C12 C13 DOUB Y N 1  
QQ6 C12 C11 SING Y N 2  
QQ6 C13 C14 SING Y N 3  
QQ6 C10 C11 DOUB Y N 4  
QQ6 C10 N1  SING Y N 5  
QQ6 C11 C16 SING Y N 6  
QQ6 N1  C9  DOUB Y N 7  
QQ6 C14 C15 DOUB Y N 8  
QQ6 C16 C15 SING Y N 9  
QQ6 C16 C8  DOUB Y N 10 
QQ6 C9  C8  SING Y N 11 
QQ6 C8  N   SING N N 12 
QQ6 N   C7  SING N N 13 
QQ6 C7  C6  SING N N 14 
QQ6 C7  O   DOUB N N 15 
QQ6 C5  C6  SING N N 16 
QQ6 C5  C4  SING N N 17 
QQ6 C6  C17 SING N N 18 
QQ6 C4  S   SING N N 19 
QQ6 C17 C18 DOUB Y N 20 
QQ6 C17 C3  SING Y N 21 
QQ6 C18 C   SING Y N 22 
QQ6 S   C3  SING N N 23 
QQ6 C3  C2  DOUB Y N 24 
QQ6 C   CL  SING N N 25 
QQ6 C   C1  DOUB Y N 26 
QQ6 C2  C1  SING Y N 27 
QQ6 C4  H1  SING N N 28 
QQ6 C4  H2  SING N N 29 
QQ6 C5  H3  SING N N 30 
QQ6 C5  H4  SING N N 31 
QQ6 C6  H5  SING N N 32 
QQ6 C10 H6  SING N N 33 
QQ6 C13 H7  SING N N 34 
QQ6 C15 H8  SING N N 35 
QQ6 C2  H9  SING N N 36 
QQ6 C1  H10 SING N N 37 
QQ6 C18 H11 SING N N 38 
QQ6 N   H12 SING N N 39 
QQ6 C14 H13 SING N N 40 
QQ6 C12 H14 SING N N 41 
QQ6 C9  H15 SING N N 42 
# 
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 
QQ6 SMILES           ACDLabs              12.01 "Clc1ccc2SCCC(c2c1)C(=O)Nc1cncc2ccccc21"                                                                                                     
QQ6 InChI            InChI                1.06  "InChI=1S/C19H15ClN2OS/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1" 
QQ6 InChIKey         InChI                1.06  UTAUZKDGXZMBJU-OAHLLOKOSA-N                                                                                                                  
QQ6 SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2SCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1"                                                                                                
QQ6 SMILES           CACTVS               3.385 "Clc1ccc2SCC[CH](C(=O)Nc3cncc4ccccc34)c2c1"                                                                                                  
QQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCSc4c3cc(cc4)Cl"                                                                                              
QQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)C3CCSc4c3cc(cc4)Cl"                                                                                                   
# 
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 
QQ6 "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzothiopyran-4-carboxamide"       
QQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-6-chloranyl-~{N}-isoquinolin-4-yl-3,4-dihydro-2~{H}-thiochromene-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QQ6 "Create component" 2023-08-18 RCSB 
QQ6 "Initial release"  2023-11-08 RCSB 
# 
