data_GJX
# 
_chem_comp.id                                    GJX 
_chem_comp.name                                  "(1S,3R)-5-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]carbonyladamantan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-09-02 
_chem_comp.pdbx_modified_date                    2024-08-09 
_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                        434.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GJX 
_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        7CW7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
GJX N   N1  N 0  1 Y N N N N N 111.154 100.910 130.678 -5.153 -1.703 0.414  N   GJX 1  
GJX C   C1  C 0  1 Y N N N N N 110.657 100.827 126.990 -4.242 1.522  -0.955 C   GJX 2  
GJX O   O1  O 0  1 N N N N N N 116.883 101.971 123.788 3.236  2.873  0.641  O   GJX 3  
GJX C1  C2  C 0  1 Y N N N N N 111.790 101.514 126.553 -2.964 1.688  -0.430 C1  GJX 4  
GJX C10 C3  C 0  1 N N N N N N 113.651 104.005 126.294 -0.192 -0.084 0.335  C10 GJX 5  
GJX C11 C4  C 0  1 N N N N N N 116.090 103.141 126.233 0.669  2.466  1.441  C11 GJX 6  
GJX C12 C5  C 0  1 N N N N N N 114.132 103.805 124.862 1.152  0.017  1.063  C12 GJX 7  
GJX C13 C6  C 0  1 N N N N N N 116.257 103.018 123.825 2.846  1.726  0.588  C13 GJX 8  
GJX C14 C7  C 0  1 N N N N N N 116.354 103.939 122.627 3.749  0.647  0.046  C14 GJX 9  
GJX C15 C8  C 0  1 N N N N N N 115.166 103.738 121.644 4.010  -0.387 1.139  C15 GJX 10 
GJX C16 C9  C 0  1 N N N N N N 117.650 103.586 121.838 5.076  1.273  -0.392 C16 GJX 11 
GJX C17 C10 C 0  1 N N N N N N 117.893 104.452 120.566 5.978  0.169  -0.949 C17 GJX 12 
GJX C18 C11 C 0  1 N N S N N N 115.673 104.681 120.611 4.926  -1.494 0.603  C18 GJX 13 
GJX C19 C12 C 0  1 N N N N N N 118.011 105.930 121.022 5.305  -0.477 -2.159 C19 GJX 14 
GJX C2  C13 C 0  1 Y N N N N N 111.359 101.103 129.359 -4.448 -0.601 0.138  C2  GJX 15 
GJX C20 C14 C 0  1 N N N N N N 115.506 106.100 120.847 4.256  -2.086 -0.626 C20 GJX 16 
GJX C21 C15 C 0  1 N N R N N N 116.680 105.959 121.685 3.965  -1.096 -1.742 C21 GJX 17 
GJX C22 C16 C 0  1 N N N N N N 116.686 104.246 119.613 6.248  -0.867 0.141  C22 GJX 18 
GJX C23 C17 C 0  1 N N N N N N 116.504 105.428 123.064 3.086  -0.001 -1.168 C23 GJX 19 
GJX C3  C18 C 0  1 Y N N N N N 112.561 101.831 128.895 -3.148 -0.443 0.679  C3  GJX 20 
GJX C4  C19 C 0  1 Y N N N N N 113.455 102.302 129.844 -2.623 -1.454 1.501  C4  GJX 21 
GJX C5  C20 C 0  1 Y N N N N N 112.034 101.373 131.575 -4.666 -2.649 1.181  C5  GJX 22 
GJX C6  C21 C 0  1 Y N N N N N 113.180 102.065 131.187 -3.397 -2.555 1.744  C6  GJX 23 
GJX C7  C22 C 0  1 Y N N N N N 110.401 100.603 128.339 -4.976 0.408  -0.685 C7  GJX 24 
GJX C8  C23 C 0  1 Y N N N N N 112.747 102.020 127.429 -2.408 0.722  0.383  C8  GJX 25 
GJX C9  C24 C 0  1 N N N N N N 115.189 102.119 126.924 -0.656 2.268  0.698  C9  GJX 26 
GJX N1  N2  N 1  1 N N N N N N 109.252 99.909  128.734 -6.333 0.260  -1.259 N1  GJX 27 
GJX N2  N3  N 0  1 N N N N N N 113.852 102.700 126.900 -1.129 0.893  0.905  N2  GJX 28 
GJX N3  N4  N 0  1 N N N N N N 115.519 103.325 124.902 1.606  1.416  1.013  N3  GJX 29 
GJX O1  O2  O 0  1 N N N N N N 114.741 106.987 120.505 3.975  -3.258 -0.709 O1  GJX 30 
GJX O2  O3  O 0  1 N N N N N N 108.444 99.299  127.780 -6.791 1.134  -1.972 O2  GJX 31 
GJX O3  O4  O -1 1 N N N N N N 108.912 99.837  130.081 -6.990 -0.737 -1.018 O3  GJX 32 
GJX H1  H1  H 0  1 N N N N N N 109.956 100.457 126.257 -4.658 2.291  -1.589 H1  GJX 33 
GJX H2  H2  H 0  1 N N N N N N 111.931 101.659 125.492 -2.403 2.581  -0.659 H2  GJX 34 
GJX H3  H3  H 0  1 N N N N N N 114.248 104.774 126.806 -0.049 0.125  -0.725 H3  GJX 35 
GJX H4  H4  H 0  1 N N N N N N 112.589 104.290 126.317 -0.597 -1.089 0.456  H4  GJX 36 
GJX H5  H5  H 0  1 N N N N N N 116.089 104.091 126.787 1.082  3.445  1.198  H5  GJX 37 
GJX H6  H6  H 0  1 N N N N N N 117.119 102.760 126.161 0.502  2.393  2.515  H6  GJX 38 
GJX H7  H7  H 0  1 N N N N N N 113.496 103.063 124.357 1.031  -0.292 2.101  H7  GJX 39 
GJX H8  H8  H 0  1 N N N N N N 114.085 104.760 124.317 1.884  -0.623 0.570  H8  GJX 40 
GJX H9  H9  H 0  1 N N N N N N 115.087 102.704 121.276 4.487  0.098  1.990  H9  GJX 41 
GJX H10 H10 H 0  1 N N N N N N 114.201 104.051 122.071 3.063  -0.824 1.457  H10 GJX 42 
GJX H11 H11 H 0  1 N N N N N N 118.509 103.719 122.512 4.891  2.019  -1.165 H11 GJX 43 
GJX H12 H12 H 0  1 N N N N N N 117.587 102.532 121.528 5.559  1.742  0.465  H12 GJX 44 
GJX H13 H13 H 0  1 N N N N N N 118.822 104.136 120.070 6.929  0.604  -1.257 H13 GJX 45 
GJX H14 H14 H 0  1 N N N N N N 114.809 104.578 119.938 5.093  -2.259 1.361  H14 GJX 46 
GJX H15 H15 H 0  1 N N N N N N 118.844 106.100 121.721 5.132  0.280  -2.924 H15 GJX 47 
GJX H16 H16 H 0  1 N N N N N N 118.088 106.635 120.181 5.954  -1.255 -2.562 H16 GJX 48 
GJX H17 H17 H 0  1 N N N N N N 116.731 107.017 121.983 3.488  -1.593 -2.587 H17 GJX 49 
GJX H18 H18 H 0  1 N N N N N N 116.722 104.894 118.725 6.900  -1.646 -0.253 H18 GJX 50 
GJX H19 H19 H 0  1 N N N N N N 116.559 103.200 119.298 6.735  -0.383 0.988  H19 GJX 51 
GJX H20 H20 H 0  1 N N N N N N 115.605 105.820 123.562 2.131  -0.434 -0.870 H20 GJX 52 
GJX H21 H21 H 0  1 N N N N N N 117.382 105.600 123.704 2.915  0.755  -1.934 H21 GJX 53 
GJX H22 H22 H 0  1 N N N N N N 114.343 102.840 129.548 -1.636 -1.364 1.929  H22 GJX 54 
GJX H23 H23 H 0  1 N N N N N N 111.851 101.206 132.626 -5.266 -3.525 1.382  H23 GJX 55 
GJX H24 H24 H 0  1 N N N N N N 113.865 102.423 131.941 -3.023 -3.350 2.372  H24 GJX 56 
GJX H25 H25 H 0  1 N N N N N N 115.203 101.164 126.379 -1.397 2.970  1.082  H25 GJX 57 
GJX H26 H26 H 0  1 N N N N N N 115.518 101.955 127.961 -0.506 2.445  -0.367 H26 GJX 58 
# 
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 
GJX N   C2  DOUB Y N 1  
GJX N   C5  SING Y N 2  
GJX C   C1  SING Y N 3  
GJX C   C7  DOUB Y N 4  
GJX O   C13 DOUB N N 5  
GJX C1  C8  DOUB Y N 6  
GJX C10 C12 SING N N 7  
GJX C10 N2  SING N N 8  
GJX C11 C9  SING N N 9  
GJX C11 N3  SING N N 10 
GJX C12 N3  SING N N 11 
GJX C13 C14 SING N N 12 
GJX C13 N3  SING N N 13 
GJX C14 C15 SING N N 14 
GJX C14 C16 SING N N 15 
GJX C14 C23 SING N N 16 
GJX C15 C18 SING N N 17 
GJX C16 C17 SING N N 18 
GJX C17 C19 SING N N 19 
GJX C17 C22 SING N N 20 
GJX C18 C20 SING N N 21 
GJX C18 C22 SING N N 22 
GJX C19 C21 SING N N 23 
GJX C2  C3  SING Y N 24 
GJX C2  C7  SING Y N 25 
GJX C20 C21 SING N N 26 
GJX C20 O1  DOUB N N 27 
GJX C21 C23 SING N N 28 
GJX C3  C4  DOUB Y N 29 
GJX C3  C8  SING Y N 30 
GJX C4  C6  SING Y N 31 
GJX C5  C6  DOUB Y N 32 
GJX C7  N1  SING N N 33 
GJX C8  N2  SING N N 34 
GJX C9  N2  SING N N 35 
GJX N1  O2  DOUB N N 36 
GJX N1  O3  SING N N 37 
GJX C   H1  SING N N 38 
GJX C1  H2  SING N N 39 
GJX C10 H3  SING N N 40 
GJX C10 H4  SING N N 41 
GJX C11 H5  SING N N 42 
GJX C11 H6  SING N N 43 
GJX C12 H7  SING N N 44 
GJX C12 H8  SING N N 45 
GJX C15 H9  SING N N 46 
GJX C15 H10 SING N N 47 
GJX C16 H11 SING N N 48 
GJX C16 H12 SING N N 49 
GJX C17 H13 SING N N 50 
GJX C18 H14 SING N N 51 
GJX C19 H15 SING N N 52 
GJX C19 H16 SING N N 53 
GJX C21 H17 SING N N 54 
GJX C22 H18 SING N N 55 
GJX C22 H19 SING N N 56 
GJX C23 H20 SING N N 57 
GJX C23 H21 SING N N 58 
GJX C4  H22 SING N N 59 
GJX C5  H23 SING N N 60 
GJX C6  H24 SING N N 61 
GJX C9  H25 SING N N 62 
GJX C9  H26 SING N N 63 
# 
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 
GJX InChI            InChI                1.03  "InChI=1S/C24H26N4O4/c29-22-16-10-15-11-17(22)14-24(12-15,13-16)23(30)27-8-6-26(7-9-27)19-3-4-20(28(31)32)21-18(19)2-1-5-25-21/h1-5,15-17H,6-14H2/t15-,16-,17+,24-" 
GJX InChIKey         InChI                1.03  RVHYZBKVITVCLB-XCEIDSMSSA-N                                                                                                                                         
GJX SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)C34CC5C[C@H](C3)C(=O)[C@@H](C5)C4)c6cccnc16"                                                                                      
GJX SMILES           CACTVS               3.385 "[O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)C34CC5C[CH](C3)C(=O)[CH](C5)C4)c6cccnc16"                                                                                         
GJX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccc(c2nc1)[N+](=O)[O-])N3CCN(CC3)C(=O)C45C[C@H]6CC(C4)C[C@@H](C5)C6=O"                                                                                      
GJX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccc(c2nc1)[N+](=O)[O-])N3CCN(CC3)C(=O)C45CC6CC(C4)C(=O)C(C6)C5"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           GJX 
_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        "(1~{S},3~{R})-5-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]carbonyladamantan-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GJX "Create component" 2020-09-02 PDBJ 
GJX "Initial release"  2024-08-14 RCSB 
# 
