data_QXI
# 
_chem_comp.id                                    QXI 
_chem_comp.name                                  "(4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(4R,8S)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H25 Cl N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-21 
_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                        516.979 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QXI 
_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        7GKJ 
_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 
QXI N1  N1  N  0 1 Y N N N N N -27.353 5.379 26.063 5.364  0.490  -0.771 N1  QXI 1  
QXI N3  N2  N  0 1 Y N N N N N -26.404 5.712 24.121 6.271  -0.976 0.500  N3  QXI 2  
QXI C4  C1  C  0 1 Y N N N N N -28.178 6.132 25.293 6.698  0.682  -0.758 C4  QXI 3  
QXI C5  C2  C  0 1 Y N N N N N -26.264 5.143 25.298 5.127  -0.575 0.037  C5  QXI 4  
QXI C6  C3  C  0 1 N N N N N N -24.293 4.464 28.147 1.667  0.155  0.439  C6  QXI 5  
QXI C7  C4  C  0 1 N N N N N N -22.829 4.345 27.773 0.687  1.140  -0.144 C7  QXI 6  
QXI C8  C5  C  0 1 N N S N N N -21.856 5.008 28.777 -0.400 1.449  0.887  C8  QXI 7  
QXI C10 C6  C  0 1 N N N N N N -21.570 7.060 30.235 -0.881 2.643  3.012  C10 QXI 8  
QXI C13 C7  C  0 1 Y N N N N N -22.069 2.954 32.587 -3.242 4.125  -0.866 C13 QXI 9  
QXI C15 C8  C  0 1 Y N N N N N -22.019 2.893 30.175 -1.813 2.209  -1.016 C15 QXI 10 
QXI C17 C9  C  0 1 N N N N N N -20.384 4.966 28.326 -1.099 0.172  1.276  C17 QXI 11 
QXI C20 C10 C  0 1 Y N N N N N -16.303 5.174 25.401 -3.312 -4.248 1.458  C20 QXI 12 
QXI C21 C11 C  0 1 Y N N N N N -16.985 6.412 25.501 -2.819 -4.134 0.148  C21 QXI 13 
QXI C22 C12 C  0 1 Y N N N N N -16.404 7.648 25.128 -2.872 -5.201 -0.763 C22 QXI 14 
QXI C24 C13 C  0 1 Y N N N N N -18.394 8.808 25.770 -1.820 -3.822 -2.420 C24 QXI 15 
QXI C26 C14 C  0 1 Y N N N N N -18.309 6.399 26.022 -2.250 -2.900 -0.261 C26 QXI 16 
QXI O2  O1  O  0 1 N N N N N N -19.479 4.852 29.142 -1.158 -0.156 2.442  O2  QXI 17 
QXI N4  N3  N  0 1 N N N N N N -20.146 5.120 27.004 -1.660 -0.605 0.329  N4  QXI 18 
QXI C18 C15 C  0 1 Y N N N N N -18.865 5.141 26.416 -2.208 -1.842 0.674  C18 QXI 19 
QXI C25 C16 C  0 1 Y N N N N N -18.993 7.636 26.141 -1.752 -2.766 -1.563 C25 QXI 20 
QXI C23 C17 C  0 1 Y N N N N N -17.102 8.813 25.261 -2.379 -5.035 -2.021 C23 QXI 21 
QXI N5  N4  N  0 1 Y N N N N N -16.821 4.006 25.759 -3.244 -3.227 2.280  N5  QXI 22 
QXI C19 C18 C  0 1 Y N N N N N -18.066 4.007 26.257 -2.720 -2.060 1.936  C19 QXI 23 
QXI C16 C19 C  0 1 Y N N N N N -21.952 4.283 30.127 -1.400 2.406  0.291  C16 QXI 24 
QXI C14 C20 C  0 1 Y N N N N N -22.066 2.254 31.399 -2.731 3.066  -1.594 C14 QXI 25 
QXI CL  CL1 CL 0 0 N N N N N N -22.061 0.512 31.439 -3.244 2.811  -3.233 CL  QXI 26 
QXI C12 C21 C  0 1 Y N N N N N -22.032 4.337 32.558 -2.832 4.326  0.437  C12 QXI 27 
QXI C11 C22 C  0 1 Y N N N N N -21.984 4.990 31.338 -1.907 3.468  1.020  C11 QXI 28 
QXI O1  O2  O  0 1 N N N N N N -22.066 6.360 31.398 -1.524 3.702  2.303  O1  QXI 29 
QXI C9  C23 C  0 1 N N N N N N -22.153 6.516 28.949 0.239  2.078  2.128  C9  QXI 30 
QXI O   O3  O  0 1 N N N N N N -24.650 4.848 29.252 1.455  -0.341 1.525  O   QXI 31 
QXI N   N5  N  0 1 N N N N N N -25.232 4.131 27.235 2.779  -0.176 -0.247 N   QXI 32 
QXI C2  C24 C  0 1 N N N N N N -26.580 3.722 27.644 3.057  0.413  -1.568 C2  QXI 33 
QXI C3  C25 C  0 1 N N N N N N -27.550 4.862 27.422 4.340  1.249  -1.486 C3  QXI 34 
QXI C1  C26 C  0 1 N N S N N N -25.091 4.326 25.785 3.752  -1.140 0.301  C1  QXI 35 
QXI C   C27 C  0 1 N N N N N N -25.023 3.009 25.025 3.600  -2.491 -0.400 C   QXI 36 
QXI N2  N6  N  0 1 Y N N N N N -27.643 6.353 24.122 7.210  -0.230 0.027  N2  QXI 37 
QXI H1  H1  H  0 1 N N N N N N -29.145 6.499 25.605 7.241  1.444  -1.295 H1  QXI 38 
QXI H2  H2  H  0 1 N N N N N N -22.577 3.276 27.705 1.210  2.060  -0.407 H2  QXI 39 
QXI H3  H3  H  0 1 N N N N N N -22.685 4.819 26.791 0.230  0.713  -1.037 H3  QXI 40 
QXI H4  H4  H  0 1 N N N N N N -20.475 6.957 30.199 -0.457 3.026  3.940  H4  QXI 41 
QXI H5  H5  H  0 1 N N N N N N -21.835 8.124 30.322 -1.604 1.858  3.235  H5  QXI 42 
QXI H6  H6  H  0 1 N N N N N N -22.100 2.429 33.530 -3.960 4.794  -1.316 H6  QXI 43 
QXI H7  H7  H  0 1 N N N N N N -22.034 2.318 29.261 -1.416 1.382  -1.586 H7  QXI 44 
QXI H8  H8  H  0 1 N N N N N N -15.297 5.182 25.008 -3.753 -5.177 1.788  H8  QXI 45 
QXI H9  H9  H  0 1 N N N N N N -15.399 7.669 24.734 -3.302 -6.147 -0.468 H9  QXI 46 
QXI H10 H10 H  0 1 N N N N N N -18.931 9.739 25.874 -1.436 -3.719 -3.424 H10 QXI 47 
QXI H11 H11 H  0 1 N N N N N N -20.936 5.227 26.400 -1.683 -0.305 -0.594 H11 QXI 48 
QXI H12 H12 H  0 1 N N N N N N -20.000 7.652 26.530 -1.316 -1.831 -1.885 H12 QXI 49 
QXI H13 H13 H  0 1 N N N N N N -16.646 9.747 24.968 -2.420 -5.857 -2.720 H13 QXI 50 
QXI H14 H14 H  0 1 N N N N N N -18.483 3.057 26.558 -2.694 -1.260 2.660  H14 QXI 51 
QXI H15 H15 H  0 1 N N N N N N -22.040 4.902 33.478 -3.231 5.154  1.004  H15 QXI 52 
QXI H16 H16 H  0 1 N N N N N N -21.717 7.064 28.101 0.795  1.320  2.679  H16 QXI 53 
QXI H17 H17 H  0 1 N N N N N N -23.243 6.665 28.961 0.911  2.882  1.828  H17 QXI 54 
QXI H18 H18 H  0 1 N N N N N N -26.895 2.853 27.048 3.187  -0.383 -2.302 H18 QXI 55 
QXI H19 H19 H  0 1 N N N N N N -26.572 3.451 28.710 2.224  1.050  -1.866 H19 QXI 56 
QXI H20 H20 H  0 1 N N N N N N -27.359 5.660 28.155 4.135  2.178  -0.953 H20 QXI 57 
QXI H21 H21 H  0 1 N N N N N N -28.582 4.499 27.536 4.691  1.476  -2.493 H21 QXI 58 
QXI H22 H22 H  0 1 N N N N N N -24.167 4.889 25.587 3.597  -1.256 1.373  H22 QXI 59 
QXI H23 H23 H  0 1 N N N N N N -24.166 2.421 25.386 4.351  -3.184 -0.020 H23 QXI 60 
QXI H24 H24 H  0 1 N N N N N N -25.952 2.443 25.189 2.605  -2.892 -0.204 H24 QXI 61 
QXI H25 H25 H  0 1 N N N N N N -24.902 3.212 23.951 3.735  -2.361 -1.473 H25 QXI 62 
# 
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 
QXI N3  N2  SING Y N 1  
QXI N3  C5  DOUB Y N 2  
QXI N2  C4  DOUB Y N 3  
QXI C   C1  SING N N 4  
QXI C22 C23 DOUB Y N 5  
QXI C22 C21 SING Y N 6  
QXI C23 C24 SING Y N 7  
QXI C4  N1  SING Y N 8  
QXI C5  C1  SING N N 9  
QXI C5  N1  SING Y N 10 
QXI C20 C21 DOUB Y N 11 
QXI C20 N5  SING Y N 12 
QXI C21 C26 SING Y N 13 
QXI N5  C19 DOUB Y N 14 
QXI C24 C25 DOUB Y N 15 
QXI C1  N   SING N N 16 
QXI C26 C25 SING Y N 17 
QXI C26 C18 DOUB Y N 18 
QXI N1  C3  SING N N 19 
QXI C19 C18 SING Y N 20 
QXI C18 N4  SING N N 21 
QXI N4  C17 SING N N 22 
QXI N   C2  SING N N 23 
QXI N   C6  SING N N 24 
QXI C3  C2  SING N N 25 
QXI C7  C6  SING N N 26 
QXI C7  C8  SING N N 27 
QXI C6  O   DOUB N N 28 
QXI C17 C8  SING N N 29 
QXI C17 O2  DOUB N N 30 
QXI C8  C9  SING N N 31 
QXI C8  C16 SING N N 32 
QXI C9  C10 SING N N 33 
QXI C16 C15 DOUB Y N 34 
QXI C16 C11 SING Y N 35 
QXI C15 C14 SING Y N 36 
QXI C10 O1  SING N N 37 
QXI C11 O1  SING N N 38 
QXI C11 C12 DOUB Y N 39 
QXI C14 CL  SING N N 40 
QXI C14 C13 DOUB Y N 41 
QXI C12 C13 SING Y N 42 
QXI C4  H1  SING N N 43 
QXI C7  H2  SING N N 44 
QXI C7  H3  SING N N 45 
QXI C10 H4  SING N N 46 
QXI C10 H5  SING N N 47 
QXI C13 H6  SING N N 48 
QXI C15 H7  SING N N 49 
QXI C20 H8  SING N N 50 
QXI C22 H9  SING N N 51 
QXI C24 H10 SING N N 52 
QXI N4  H11 SING N N 53 
QXI C25 H12 SING N N 54 
QXI C23 H13 SING N N 55 
QXI C19 H14 SING N N 56 
QXI C12 H15 SING N N 57 
QXI C9  H16 SING N N 58 
QXI C9  H17 SING N N 59 
QXI C2  H18 SING N N 60 
QXI C2  H19 SING N N 61 
QXI C3  H20 SING N N 62 
QXI C3  H21 SING N N 63 
QXI C1  H22 SING N N 64 
QXI C   H23 SING N N 65 
QXI C   H24 SING N N 66 
QXI C   H25 SING N N 67 
# 
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 
QXI SMILES           ACDLabs              12.01 "CC1c2nncn2CCN1C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21"                                                                                                                                         
QXI InChI            InChI                1.06  "InChI=1S/C27H25ClN6O3/c1-17-25-32-30-16-33(25)9-10-34(17)24(35)13-27(8-11-37-23-7-6-19(28)12-21(23)27)26(36)31-22-15-29-14-18-4-2-3-5-20(18)22/h2-7,12,14-17H,8-11,13H2,1H3,(H,31,36)/t17-,27-/m0/s1" 
QXI InChIKey         InChI                1.06  MQGPZHKWCMCBLI-SOKVYYICSA-N                                                                                                                                                                            
QXI SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1N(CCn2cnnc12)C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56"                                                                                                                               
QXI SMILES           CACTVS               3.385 "C[CH]1N(CCn2cnnc12)C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56"                                                                                                                                  
QXI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1c2nncn2CCN1C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6"                                                                                                                                  
QXI SMILES           "OpenEye OEToolkits" 2.0.7 "CC1c2nncn2CCN1C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6"                                                                                                                                         
# 
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 
QXI "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(4R,8S)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide"              
QXI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-[2-[(8~{S})-8-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxidanylidene-ethyl]-2,3-dihydrochromene-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 
QXI "Create component" 2023-08-21 RCSB 
QXI "Initial release"  2023-11-08 RCSB 
# 
