data_RQ6
# 
_chem_comp.id                                    RQ6 
_chem_comp.name                                  "(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 Cl F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-22 
_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                        440.855 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RQ6 
_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        7GMW 
_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 
RQ6 N1  N1  N  0 1 N N N N N N -21.769 7.078  29.908 2.939  0.733  0.129  N1  RQ6 1  
RQ6 N3  N2  N  0 1 Y N N N N N -16.738 3.913  25.797 -2.660 2.647  -1.793 N3  RQ6 2  
RQ6 C4  C1  C  0 1 N N S N N N -21.892 4.953  28.669 1.014  -0.284 1.281  C4  RQ6 3  
RQ6 C5  C2  C  0 1 N N N N N N -20.400 4.964  28.328 -0.014 0.618  0.649  C5  RQ6 4  
RQ6 C6  C3  C  0 1 Y N N N N N -18.854 4.938  26.395 -2.212 0.985  -0.177 C6  RQ6 5  
RQ6 C7  C4  C  0 1 Y N N N N N -18.001 3.845  26.240 -1.796 1.892  -1.129 C7  RQ6 6  
RQ6 C8  C5  C  0 1 Y N N N N N -16.263 5.111  25.475 -3.956 2.587  -1.595 C8  RQ6 7  
RQ6 C10 C6  C  0 1 Y N N N N N -16.485 7.577  25.189 -5.866 1.602  -0.407 C10 RQ6 8  
RQ6 C13 C7  C  0 1 Y N N N N N -19.129 7.409  26.059 -4.102 -0.026 1.033  C13 RQ6 9  
RQ6 C15 C8  C  0 1 Y N N N N N -22.094 4.294  30.017 1.217  -1.497 0.413  C15 RQ6 10 
RQ6 C17 C9  C  0 1 Y N N N N N -22.313 2.302  31.341 0.711  -3.760 -0.175 C17 RQ6 11 
RQ6 C20 C10 C  0 1 Y N N N N N -21.955 5.035  31.197 2.141  -1.439 -0.637 C20 RQ6 12 
RQ6 C21 C11 C  0 1 N N N N N N -21.691 6.484  31.146 2.881  -0.180 -0.862 C21 RQ6 13 
RQ6 O2  O1  O  0 1 N N N N N N -21.319 7.097  32.130 3.429  0.031  -1.926 O2  RQ6 14 
RQ6 C2  C12 C  0 1 N N N N N N -21.656 8.521  29.791 3.619  2.008  -0.107 C2  RQ6 15 
RQ6 C1  C13 C  0 1 N N N N N N -20.240 9.025  30.021 5.043  1.916  0.376  C1  RQ6 16 
RQ6 O   O2  O  0 1 N N N N N N -20.046 10.093 30.596 5.477  0.859  0.786  O   RQ6 17 
RQ6 N   N3  N  0 1 N N N N N N -19.244 8.269  29.573 5.835  3.006  0.354  N   RQ6 18 
RQ6 C   C14 C  0 1 N N N N N N -17.856 8.674  29.675 7.220  2.916  0.824  C   RQ6 19 
RQ6 C19 C15 C  0 1 Y N N N N N -21.961 4.385  32.432 2.340  -2.551 -1.452 C19 RQ6 20 
RQ6 C18 C16 C  0 1 Y N N N N N -22.131 3.016  32.504 1.623  -3.707 -1.216 C18 RQ6 21 
RQ6 CL  CL1 CL 0 0 N N N N N N -22.492 0.570  31.427 -0.185 -5.218 0.113  CL  RQ6 22 
RQ6 C16 C17 C  0 1 Y N N N N N -22.310 2.917  30.102 0.513  -2.658 0.642  C16 RQ6 23 
RQ6 C3  C18 C  0 1 N N N N N N -22.348 6.410  28.739 2.331  0.474  1.431  C3  RQ6 24 
RQ6 O1  O3  O  0 1 N N N N N N -19.532 5.108  29.189 0.305  1.724  0.264  O1  RQ6 25 
RQ6 N2  N4  N  0 1 N N N N N N -20.120 4.870  27.009 -1.286 0.198  0.512  N2  RQ6 26 
RQ6 C14 C19 C  0 1 Y N N N N N -18.354 6.224  26.017 -3.595 0.870  0.084  C14 RQ6 27 
RQ6 C12 C20 C  0 1 Y N N N N N -18.603 8.607  25.682 -5.447 -0.094 1.241  C12 RQ6 28 
RQ6 C11 C21 C  0 1 Y N N N N N -17.296 8.663  25.268 -6.326 0.719  0.524  C11 RQ6 29 
RQ6 F   F1  F  0 1 N N N N N N -16.784 9.878  24.938 -7.654 0.628  0.756  F   RQ6 30 
RQ6 C9  C22 C  0 1 Y N N N N N -17.009 6.313  25.557 -4.486 1.696  -0.648 C9  RQ6 31 
RQ6 H1  H1  H  0 1 N N N N N N -22.455 4.416  27.891 0.663  -0.598 2.264  H1  RQ6 32 
RQ6 H2  H2  H  0 1 N N N N N N -18.388 2.870  26.497 -0.741 1.990  -1.339 H2  RQ6 33 
RQ6 H3  H3  H  0 1 N N N N N N -15.242 5.173  25.128 -4.617 3.225  -2.163 H3  RQ6 34 
RQ6 H4  H4  H  0 1 N N N N N N -15.463 7.674  24.853 -6.557 2.224  -0.956 H4  RQ6 35 
RQ6 H5  H5  H  0 1 N N N N N N -20.154 7.361  26.396 -3.432 -0.660 1.596  H5  RQ6 36 
RQ6 H6  H6  H  0 1 N N N N N N -21.974 8.817  28.780 3.611  2.232  -1.174 H6  RQ6 37 
RQ6 H7  H7  H  0 1 N N N N N N -22.319 8.986  30.535 3.103  2.801  0.434  H7  RQ6 38 
RQ6 H8  H8  H  0 1 N N N N N N -19.459 7.389  29.150 5.488  3.851  0.027  H8  RQ6 39 
RQ6 H9  H9  H  0 1 N N N N N N -17.213 7.894  29.241 7.699  3.890  0.731  H9  RQ6 40 
RQ6 H10 H10 H  0 1 N N N N N N -17.708 9.617  29.129 7.229  2.605  1.869  H10 RQ6 41 
RQ6 H11 H11 H  0 1 N N N N N N -17.593 8.818  30.733 7.761  2.185  0.223  H11 RQ6 42 
RQ6 H12 H12 H  0 1 N N N N N N -21.832 4.957  33.339 3.052  -2.509 -2.263 H12 RQ6 43 
RQ6 H13 H13 H  0 1 N N N N N N -22.121 2.513  33.460 1.771  -4.570 -1.847 H13 RQ6 44 
RQ6 H14 H14 H  0 1 N N N N N N -22.474 2.336  29.206 -0.197 -2.708 1.455  H14 RQ6 45 
RQ6 H15 H15 H  0 1 N N N N N N -22.025 6.934  27.827 3.018  -0.118 2.036  H15 RQ6 46 
RQ6 H16 H16 H  0 1 N N N N N N -23.445 6.442  28.811 2.143  1.423  1.933  H16 RQ6 47 
RQ6 H17 H17 H  0 1 N N N N N N -20.901 4.737  26.399 -1.560 -0.652 0.891  H17 RQ6 48 
RQ6 H18 H18 H  0 1 N N N N N N -19.207 9.502  25.708 -5.838 -0.785 1.973  H18 RQ6 49 
# 
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 
RQ6 F   C11 SING N N 1  
RQ6 C10 C11 DOUB Y N 2  
RQ6 C10 C9  SING Y N 3  
RQ6 C11 C12 SING Y N 4  
RQ6 C8  C9  DOUB Y N 5  
RQ6 C8  N3  SING Y N 6  
RQ6 C9  C14 SING Y N 7  
RQ6 C12 C13 DOUB Y N 8  
RQ6 N3  C7  DOUB Y N 9  
RQ6 C14 C13 SING Y N 10 
RQ6 C14 C6  DOUB Y N 11 
RQ6 C7  C6  SING Y N 12 
RQ6 C6  N2  SING N N 13 
RQ6 N2  C5  SING N N 14 
RQ6 C5  C4  SING N N 15 
RQ6 C5  O1  DOUB N N 16 
RQ6 C4  C3  SING N N 17 
RQ6 C4  C15 SING N N 18 
RQ6 C3  N1  SING N N 19 
RQ6 N   C   SING N N 20 
RQ6 N   C1  SING N N 21 
RQ6 C2  N1  SING N N 22 
RQ6 C2  C1  SING N N 23 
RQ6 N1  C21 SING N N 24 
RQ6 C15 C16 DOUB Y N 25 
RQ6 C15 C20 SING Y N 26 
RQ6 C1  O   DOUB N N 27 
RQ6 C16 C17 SING Y N 28 
RQ6 C21 C20 SING N N 29 
RQ6 C21 O2  DOUB N N 30 
RQ6 C20 C19 DOUB Y N 31 
RQ6 C17 CL  SING N N 32 
RQ6 C17 C18 DOUB Y N 33 
RQ6 C19 C18 SING Y N 34 
RQ6 C4  H1  SING N N 35 
RQ6 C7  H2  SING N N 36 
RQ6 C8  H3  SING N N 37 
RQ6 C10 H4  SING N N 38 
RQ6 C13 H5  SING N N 39 
RQ6 C2  H6  SING N N 40 
RQ6 C2  H7  SING N N 41 
RQ6 N   H8  SING N N 42 
RQ6 C   H9  SING N N 43 
RQ6 C   H10 SING N N 44 
RQ6 C   H11 SING N N 45 
RQ6 C19 H12 SING N N 46 
RQ6 C18 H13 SING N N 47 
RQ6 C16 H14 SING N N 48 
RQ6 C3  H15 SING N N 49 
RQ6 C3  H16 SING N N 50 
RQ6 N2  H17 SING N N 51 
RQ6 C12 H18 SING N N 52 
# 
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 
RQ6 SMILES           ACDLabs              12.01 "Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21"                                                                                                                    
RQ6 InChI            InChI                1.06  "InChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-7-13(23)2-4-16(17)22(28)31)21(30)27-19-9-26-8-12-6-14(24)3-5-15(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1" 
RQ6 InChIKey         InChI                1.06  VVKKILAVDZOKCI-GOSISDBHSA-N                                                                                                                                                  
RQ6 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O"                                                                                                                 
RQ6 SMILES           CACTVS               3.385 "CNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O"                                                                                                                   
RQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F"                                                                                                                  
RQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)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 
RQ6 "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide"                           
RQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-(7-fluoranylisoquinolin-4-yl)-2-[2-(methylamino)-2-oxidanylidene-ethyl]-1-oxidanylidene-3,4-dihydroisoquinoline-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 
RQ6 "Create component" 2023-08-22 RCSB 
RQ6 "Initial release"  2023-11-08 RCSB 
# 
