data_R08
# 
_chem_comp.id                                    R08 
_chem_comp.name                                  "(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 Cl N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-21 
_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                        445.901 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R08 
_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        7GKU 
_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 
R08 N1  N1  N  0 1 Y N N N N N -19.141 9.397  31.992 5.039  -2.228 1.689  N1  R08 1  
R08 N3  N2  N  0 1 N N N N N N -20.234 4.961  26.983 -1.576 -0.034 -0.493 N3  R08 2  
R08 C4  C1  C  0 1 N N N N N N -21.461 8.242  29.399 3.034  -1.021 -1.033 C4  R08 3  
R08 C5  C2  C  0 1 N N N N N N -22.678 6.310  28.458 1.614  0.461  -2.387 C5  R08 4  
R08 C6  C3  C  0 1 N N S N N N -22.104 4.894  28.525 0.301  0.943  -1.774 C6  R08 5  
R08 C7  C4  C  0 1 N N N N N N -20.596 4.974  28.288 -0.391 -0.218 -1.107 C7  R08 6  
R08 C8  C5  C  0 1 Y N N N N N -18.927 4.966  26.448 -2.264 -1.128 0.038  C8  R08 7  
R08 C10 C6  C  0 1 Y N N N N N -16.283 4.970  25.669 -3.526 -3.335 1.113  C10 R08 8  
R08 C13 C7  C  0 1 Y N N N N N -17.044 8.609  25.383 -6.440 -1.346 0.043  C13 R08 9  
R08 C15 C8  C  0 1 Y N N N N N -19.015 7.455  26.106 -4.448 -0.132 -0.515 C15 R08 10 
R08 C17 C9  C  0 1 Y N N N N N -22.314 4.293  29.904 0.549  2.023  -0.754 C17 R08 11 
R08 C20 C10 C  0 1 Y N N N N N -22.600 3.190  32.456 0.869  4.039  1.125  C20 R08 12 
R08 C21 C11 C  0 1 Y N N N N N -22.639 4.560  32.281 1.928  3.219  0.794  C21 R08 13 
R08 C22 C12 C  0 1 Y N N N N N -22.513 5.130  31.014 1.772  2.213  -0.150 C22 R08 14 
R08 CL  CL1 CL 0 0 N N N N N N -22.471 0.650  31.558 -1.696 4.886  0.917  CL  R08 15 
R08 C19 C13 C  0 1 Y N N N N N -22.446 2.381  31.354 -0.358 3.856  0.513  C19 R08 16 
R08 C18 C14 C  0 1 Y N N N N N -22.294 2.908  30.084 -0.515 2.852  -0.422 C18 R08 17 
R08 C23 C15 C  0 1 N N N N N N -22.641 6.630  30.871 2.977  1.370  -0.484 C23 R08 18 
R08 N2  N3  N  0 1 N N N N N N -22.150 7.100  29.572 2.563  0.215  -1.289 N2  R08 19 
R08 O   O1  O  0 1 N N N N N N -21.335 8.775  28.303 2.699  -1.957 -1.734 O   R08 20 
R08 C3  C16 C  0 1 Y N N N N N -20.824 8.849  30.588 3.953  -1.240 0.095  C3  R08 21 
R08 C2  C17 C  0 1 Y N N N N N -21.385 9.443  31.720 4.773  -0.299 0.694  C2  R08 22 
R08 C1  C18 C  0 1 Y N N N N N -20.302 9.744  32.536 5.445  -0.985 1.707  C1  R08 23 
R08 N   N4  N  0 1 Y N N N N N -19.476 8.863  30.781 4.169  -2.413 0.762  N   R08 24 
R08 C   C19 C  0 1 N N N N N N -18.407 8.462  29.874 3.509  -3.687 0.464  C   R08 25 
R08 O1  O2  O  0 1 N N N N N N -19.788 5.043  29.217 0.120  -1.318 -1.123 O1  R08 26 
R08 C16 C20 C  0 1 Y N N N N N -18.319 6.219  26.118 -3.676 -1.169 0.024  C16 R08 27 
R08 C14 C21 C  0 1 Y N N N N N -18.389 8.613  25.736 -5.807 -0.230 -0.501 C14 R08 28 
R08 C12 C22 C  0 1 Y N N N N N -16.328 7.446  25.385 -5.721 -2.372 0.575  C12 R08 29 
R08 C11 C23 C  0 1 Y N N N N N -16.948 6.218  25.734 -4.318 -2.307 0.578  C11 R08 30 
R08 N4  N5  N  0 1 Y N N N N N -16.856 3.805  25.941 -2.218 -3.240 1.091  N4  R08 31 
R08 C9  C24 C  0 1 Y N N N N N -18.142 3.819  26.321 -1.581 -2.194 0.584  C9  R08 32 
R08 H1  H1  H  0 1 N N N N N N -20.981 4.946  26.319 -1.951 0.857  -0.419 H1  R08 33 
R08 H2  H2  H  0 1 N N N N N N -22.389 6.779  27.506 1.446  -0.461 -2.942 H2  R08 34 
R08 H3  H3  H  0 1 N N N N N N -23.775 6.265  28.527 2.012  1.226  -3.054 H3  R08 35 
R08 H4  H4  H  0 1 N N N N N N -22.574 4.260  27.759 -0.341 1.336  -2.563 H4  R08 36 
R08 H5  H5  H  0 1 N N N N N N -15.243 4.966  25.379 -3.995 -4.209 1.539  H5  R08 37 
R08 H6  H6  H  0 1 N N N N N N -16.561 9.534  25.105 -7.519 -1.398 0.041  H6  R08 38 
R08 H7  H7  H  0 1 N N N N N N -20.056 7.482  26.394 -3.969 0.738  -0.939 H7  R08 39 
R08 H8  H8  H  0 1 N N N N N N -22.689 2.761  33.443 0.997  4.820  1.860  H8  R08 40 
R08 H9  H9  H  0 1 N N N N N N -22.769 5.201  33.140 2.885  3.361  1.272  H9  R08 41 
R08 H10 H10 H  0 1 N N N N N N -22.161 2.252  29.236 -1.474 2.710  -0.899 H10 R08 42 
R08 H11 H11 H  0 1 N N N N N N -22.057 7.114  31.668 3.692  1.968  -1.049 H11 R08 43 
R08 H12 H12 H  0 1 N N N N N N -23.701 6.908  30.972 3.443  1.022  0.437  H12 R08 44 
R08 H13 H13 H  0 1 N N N N N N -22.431 9.628  31.918 4.871  0.744  0.432  H13 R08 45 
R08 H14 H14 H  0 1 N N N N N N -20.394 10.209 33.506 6.172  -0.563 2.386  H14 R08 46 
R08 H15 H15 H  0 1 N N N N N N -17.433 8.667  30.341 4.138  -4.274 -0.205 H15 R08 47 
R08 H16 H16 H  0 1 N N N N N N -18.492 7.386  29.661 3.349  -4.238 1.391  H16 R08 48 
R08 H17 H17 H  0 1 N N N N N N -18.490 9.030  28.936 2.549  -3.495 -0.014 H17 R08 49 
R08 H18 H18 H  0 1 N N N N N N -18.944 9.539  25.718 -6.402 0.569  -0.916 H18 R08 50 
R08 H19 H19 H  0 1 N N N N N N -15.281 7.461  25.119 -6.226 -3.231 0.993  H19 R08 51 
R08 H20 H20 H  0 1 N N N N N N -18.606 2.870  26.546 -0.501 -2.178 0.597  H20 R08 52 
# 
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 
R08 C13 C12 DOUB Y N 1  
R08 C13 C14 SING Y N 2  
R08 C12 C11 SING Y N 3  
R08 C10 C11 DOUB Y N 4  
R08 C10 N4  SING Y N 5  
R08 C11 C16 SING Y N 6  
R08 C14 C15 DOUB Y N 7  
R08 N4  C9  DOUB Y N 8  
R08 C15 C16 SING Y N 9  
R08 C16 C8  DOUB Y N 10 
R08 C9  C8  SING Y N 11 
R08 C8  N3  SING N N 12 
R08 N3  C7  SING N N 13 
R08 C7  C6  SING N N 14 
R08 C7  O1  DOUB N N 15 
R08 O   C4  DOUB N N 16 
R08 C5  C6  SING N N 17 
R08 C5  N2  SING N N 18 
R08 C6  C17 SING N N 19 
R08 C4  N2  SING N N 20 
R08 C4  C3  SING N N 21 
R08 N2  C23 SING N N 22 
R08 C   N   SING N N 23 
R08 C17 C18 DOUB Y N 24 
R08 C17 C22 SING Y N 25 
R08 C18 C19 SING Y N 26 
R08 C3  N   SING Y N 27 
R08 C3  C2  DOUB Y N 28 
R08 N   N1  SING Y N 29 
R08 C23 C22 SING N N 30 
R08 C22 C21 DOUB Y N 31 
R08 C19 CL  SING N N 32 
R08 C19 C20 DOUB Y N 33 
R08 C2  C1  SING Y N 34 
R08 N1  C1  DOUB Y N 35 
R08 C21 C20 SING Y N 36 
R08 N3  H1  SING N N 37 
R08 C5  H2  SING N N 38 
R08 C5  H3  SING N N 39 
R08 C6  H4  SING N N 40 
R08 C10 H5  SING N N 41 
R08 C13 H6  SING N N 42 
R08 C15 H7  SING N N 43 
R08 C20 H8  SING N N 44 
R08 C21 H9  SING N N 45 
R08 C18 H10 SING N N 46 
R08 C23 H11 SING N N 47 
R08 C23 H12 SING N N 48 
R08 C2  H13 SING N N 49 
R08 C1  H14 SING N N 50 
R08 C   H15 SING N N 51 
R08 C   H16 SING N N 52 
R08 C   H17 SING N N 53 
R08 C14 H18 SING N N 54 
R08 C12 H19 SING N N 55 
R08 C9  H20 SING N N 56 
# 
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 
R08 SMILES           ACDLabs              12.01 "O=C(N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21)c1ccnn1C"                                                                                                                   
R08 InChI            InChI                1.06  "InChI=1S/C24H20ClN5O2/c1-29-22(8-9-27-29)24(32)30-13-16-6-7-17(25)10-19(16)20(14-30)23(31)28-21-12-26-11-15-4-2-3-5-18(15)21/h2-12,20H,13-14H2,1H3,(H,28,31)/t20-/m1/s1" 
R08 InChIKey         InChI                1.06  LZTSPUJFXOCHAI-HXUWFJFHSA-N                                                                                                                                               
R08 SMILES_CANONICAL CACTVS               3.385 "Cn1nccc1C(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2"                                                                                                              
R08 SMILES           CACTVS               3.385 "Cn1nccc1C(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2"                                                                                                                
R08 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl"                                                                                                            
R08 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(ccn1)C(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)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 
R08 "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide"     
R08 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-(2-methylpyrazol-3-yl)carbonyl-3,4-dihydro-1~{H}-isoquinoline-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 
R08 "Create component" 2023-08-21 RCSB 
R08 "Initial release"  2023-11-08 RCSB 
# 
