data_GJ9
# 
_chem_comp.id                                    GJ9 
_chem_comp.name                                  "(1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H38 N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-01-03 
_chem_comp.pdbx_modified_date                    2022-07-22 
_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                        540.697 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GJ9 
_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        7SK8 
_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.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 
GJ9 C02  C1  C 0 1 N N N 166.126 164.801 182.536 7.063  0.428  2.551  C02  GJ9 1  
GJ9 C03  C2  C 0 1 N N N 166.606 163.796 181.506 6.950  -0.909 1.813  C03  GJ9 2  
GJ9 C04  C3  C 0 1 N N N 166.131 164.160 180.106 6.366  -0.668 0.419  C04  GJ9 3  
GJ9 C06  C4  C 0 1 Y N N 164.174 164.344 178.757 4.428  0.068  -0.695 C06  GJ9 4  
GJ9 C08  C5  C 0 1 Y N N 163.870 164.168 176.519 2.821  0.606  -2.146 C08  GJ9 5  
GJ9 C09  C6  C 0 1 N N N 164.158 163.680 175.106 1.476  1.165  -2.530 C09  GJ9 6  
GJ9 C11  C7  C 0 1 N N N 162.274 162.034 174.541 0.348  -0.199 -1.011 C11  GJ9 7  
GJ9 C12  C8  C 0 1 N N N 161.630 160.761 175.108 -0.654 -1.342 -0.758 C12  GJ9 8  
GJ9 C14  C9  C 0 1 Y N N 161.938 158.406 175.800 -2.780 -1.380 0.229  C14  GJ9 9  
GJ9 C15  C10 C 0 1 Y N N 162.605 158.596 177.076 -3.064 -2.760 0.199  C15  GJ9 10 
GJ9 C17  C11 C 0 1 Y N N 164.044 159.835 178.461 -2.857 -4.823 -0.816 C17  GJ9 11 
GJ9 C18  C12 C 0 1 Y N N 163.891 158.953 179.560 -3.630 -5.440 0.164  C18  GJ9 12 
GJ9 C19  C13 C 0 1 Y N N 163.071 157.886 179.372 -4.140 -4.702 1.195  C19  GJ9 13 
GJ9 C20  C14 C 0 1 Y N N 162.412 157.686 178.132 -3.859 -3.324 1.229  C20  GJ9 14 
GJ9 C21  C15 C 0 1 Y N N 161.566 156.585 177.943 -4.348 -2.505 2.259  C21  GJ9 15 
GJ9 C22  C16 C 0 1 Y N N 160.927 156.375 176.760 -4.060 -1.174 2.266  C22  GJ9 16 
GJ9 C23  C17 C 0 1 N N N 160.055 155.176 176.674 -4.590 -0.304 3.376  C23  GJ9 17 
GJ9 C24  C18 C 0 1 Y N N 161.101 157.283 175.666 -3.280 -0.605 1.258  C24  GJ9 18 
GJ9 C26  C19 C 0 1 N N N 160.937 155.988 173.634 -3.928 1.594  0.623  C26  GJ9 19 
GJ9 C27  C20 C 0 1 N N N 161.491 156.583 172.328 -3.459 3.043  0.766  C27  GJ9 20 
GJ9 C28  C21 C 0 1 N N N 160.919 155.863 171.096 -4.444 3.970  0.051  C28  GJ9 21 
GJ9 C29  C22 C 0 1 N N N 161.225 156.633 169.780 -3.982 5.398  0.193  C29  GJ9 22 
GJ9 C32  C23 C 0 1 N N N 163.607 159.400 174.262 -2.659 -0.896 -2.092 C32  GJ9 23 
GJ9 C33  C24 C 0 1 N N N 163.949 160.338 173.112 -1.706 -0.557 -3.251 C33  GJ9 24 
GJ9 C34  C25 C 0 1 N N N 164.520 161.672 173.557 -0.825 0.623  -2.931 C34  GJ9 25 
GJ9 C35  C26 C 0 1 Y N N 162.855 165.025 176.781 3.671  0.096  -3.038 C35  GJ9 26 
GJ9 C37  C27 C 0 1 N N N 164.134 165.238 180.994 5.132  1.264  1.207  C37  GJ9 27 
GJ9 C38  C28 C 0 1 N N N 164.611 164.926 182.430 5.680  1.081  2.624  C38  GJ9 28 
GJ9 N05  N1  N 0 1 N N N 164.641 164.217 180.059 5.042  -0.045 0.543  N05  GJ9 29 
GJ9 N07  N2  N 0 1 Y N N 164.652 163.755 177.629 3.253  0.578  -0.897 N07  GJ9 30 
GJ9 N10  N3  N 1 1 N N N 163.773 162.214 174.785 0.449  0.127  -2.367 N10  GJ9 31 
GJ9 N13  N4  N 0 1 N N N 162.179 159.390 174.734 -1.994 -0.799 -0.772 N13  GJ9 32 
GJ9 N16  N5  N 0 1 Y N N 163.449 159.682 177.294 -2.597 -3.538 -0.782 N16  GJ9 33 
GJ9 O01  O1  O 0 1 N N N 166.460 164.371 183.813 7.555  0.204  3.874  O01  GJ9 34 
GJ9 O25  O2  O 0 1 N N N 160.448 157.050 174.485 -3.008 0.727  1.291  O25  GJ9 35 
GJ9 O30  O3  O 0 1 N N N 160.370 156.699 168.896 -2.969 5.648  0.802  O30  GJ9 36 
GJ9 O31  O4  O 0 1 N N N 162.392 157.152 169.738 -4.696 6.392  -0.359 O31  GJ9 37 
GJ9 S36  S1  S 0 1 Y N N 162.756 165.411 178.426 5.112  -0.440 -2.177 S36  GJ9 38 
GJ9 H021 H1  H 0 0 N N N 166.581 165.779 182.321 7.747  1.085  2.014  H021 GJ9 39 
GJ9 H031 H2  H 0 0 N N N 166.216 162.802 181.768 7.939  -1.357 1.720  H031 GJ9 40 
GJ9 H032 H3  H 0 0 N N N 167.706 163.773 181.515 6.298  -1.579 2.371  H032 GJ9 41 
GJ9 H041 H4  H 0 0 N N N 166.487 163.401 179.394 7.027  -0.009 -0.144 H041 GJ9 42 
GJ9 H042 H5  H 0 0 N N N 166.540 165.143 179.829 6.271  -1.620 -0.104 H042 GJ9 43 
GJ9 H092 H6  H 0 0 N N N 165.239 163.787 174.930 1.239  2.014  -1.889 H092 GJ9 44 
GJ9 H091 H7  H 0 0 N N N 163.607 164.330 174.410 1.502  1.491  -3.570 H091 GJ9 45 
GJ9 H111 H8  H 0 0 N N N 161.758 162.896 174.988 0.025  0.683  -0.458 H111 GJ9 46 
GJ9 H112 H9  H 0 0 N N N 162.111 162.033 173.453 1.329  -0.503 -0.647 H112 GJ9 47 
GJ9 H121 H10 H 0 0 N N N 161.690 160.837 176.204 -0.557 -2.094 -1.541 H121 GJ9 48 
GJ9 H122 H11 H 0 0 N N N 160.575 160.775 174.797 -0.453 -1.796 0.212  H122 GJ9 49 
GJ9 H171 H12 H 0 0 N N N 164.692 160.690 178.588 -2.460 -5.419 -1.625 H171 GJ9 50 
GJ9 H181 H13 H 0 0 N N N 164.400 159.120 180.498 -3.827 -6.500 0.109  H181 GJ9 51 
GJ9 H191 H14 H 0 0 N N N 162.919 157.182 180.176 -4.742 -5.164 1.964  H191 GJ9 52 
GJ9 H211 H15 H 0 0 N N N 161.418 155.888 178.754 -4.954 -2.930 3.046  H211 GJ9 53 
GJ9 H233 H16 H 0 0 N N N 160.644 154.318 176.317 -3.871 -0.281 4.195  H233 GJ9 54 
GJ9 H232 H17 H 0 0 N N N 159.644 154.949 177.669 -4.747 0.707  3.002  H232 GJ9 55 
GJ9 H231 H18 H 0 0 N N N 159.230 155.372 175.973 -5.536 -0.710 3.735  H231 GJ9 56 
GJ9 H261 H19 H 0 0 N N N 160.113 155.298 173.401 -4.917 1.486  1.068  H261 GJ9 57 
GJ9 H262 H20 H 0 0 N N N 161.737 155.441 174.155 -3.974 1.329  -0.434 H262 GJ9 58 
GJ9 H272 H21 H 0 0 N N N 162.586 156.482 172.325 -3.412 3.307  1.823  H272 GJ9 59 
GJ9 H271 H22 H 0 0 N N N 161.221 157.648 172.277 -2.470 3.151  0.321  H271 GJ9 60 
GJ9 H281 H23 H 0 0 N N N 159.829 155.774 171.211 -4.490 3.706  -1.005 H281 GJ9 61 
GJ9 H282 H24 H 0 0 N N N 161.364 154.859 171.032 -5.433 3.863  0.496  H282 GJ9 62 
GJ9 H321 H25 H 0 0 N N N 163.858 158.378 173.942 -3.503 -0.206 -2.114 H321 GJ9 63 
GJ9 H322 H26 H 0 0 N N N 164.237 159.681 175.118 -3.031 -1.912 -2.227 H322 GJ9 64 
GJ9 H331 H27 H 0 0 N N N 163.032 160.529 172.536 -1.078 -1.423 -3.458 H331 GJ9 65 
GJ9 H332 H28 H 0 0 N N N 164.690 159.841 172.468 -2.296 -0.329 -4.140 H332 GJ9 66 
GJ9 H341 H29 H 0 0 N N N 165.582 161.541 173.812 -0.626 1.189  -3.841 H341 GJ9 67 
GJ9 H342 H30 H 0 0 N N N 164.428 162.395 172.733 -1.322 1.263  -2.201 H342 GJ9 68 
GJ9 H351 H31 H 0 0 N N N 162.187 165.416 176.028 3.506  0.026  -4.103 H351 GJ9 69 
GJ9 H372 H32 H 0 0 N N N 164.510 166.227 180.692 4.141  1.715  1.256  H372 GJ9 70 
GJ9 H371 H33 H 0 0 N N N 163.034 165.241 180.968 5.799  1.913  0.640  H371 GJ9 71 
GJ9 H382 H34 H 0 0 N N N 164.278 165.737 183.095 5.006  0.443  3.195  H382 GJ9 72 
GJ9 H381 H35 H 0 0 N N N 164.157 163.978 182.753 5.761  2.053  3.111  H381 GJ9 73 
GJ9 H101 H36 H 0 0 N N N 164.027 161.652 175.572 0.734  -0.694 -2.880 H101 GJ9 74 
GJ9 H011 H37 H 0 0 N N N 166.156 165.006 184.451 7.650  1.009  4.400  H011 GJ9 75 
GJ9 H1   H38 H 0 1 N N N 162.508 157.605 168.911 -4.360 7.291  -0.242 H1   GJ9 76 
# 
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 
GJ9 O30 C29  DOUB N N 1  
GJ9 O31 C29  SING N N 2  
GJ9 C29 C28  SING N N 3  
GJ9 C28 C27  SING N N 4  
GJ9 C27 C26  SING N N 5  
GJ9 C33 C34  SING N N 6  
GJ9 C33 C32  SING N N 7  
GJ9 C34 N10  SING N N 8  
GJ9 C26 O25  SING N N 9  
GJ9 C32 N13  SING N N 10 
GJ9 O25 C24  SING N N 11 
GJ9 C11 N10  SING N N 12 
GJ9 C11 C12  SING N N 13 
GJ9 N13 C12  SING N N 14 
GJ9 N13 C14  SING N N 15 
GJ9 N10 C09  SING N N 16 
GJ9 C09 C08  SING N N 17 
GJ9 C24 C14  DOUB Y N 18 
GJ9 C24 C22  SING Y N 19 
GJ9 C14 C15  SING Y N 20 
GJ9 C08 C35  DOUB Y N 21 
GJ9 C08 N07  SING Y N 22 
GJ9 C23 C22  SING N N 23 
GJ9 C22 C21  DOUB Y N 24 
GJ9 C35 S36  SING Y N 25 
GJ9 C15 N16  DOUB Y N 26 
GJ9 C15 C20  SING Y N 27 
GJ9 N16 C17  SING Y N 28 
GJ9 N07 C06  DOUB Y N 29 
GJ9 C21 C20  SING Y N 30 
GJ9 C20 C19  DOUB Y N 31 
GJ9 S36 C06  SING Y N 32 
GJ9 C17 C18  DOUB Y N 33 
GJ9 C06 N05  SING N N 34 
GJ9 C19 C18  SING Y N 35 
GJ9 N05 C04  SING N N 36 
GJ9 N05 C37  SING N N 37 
GJ9 C04 C03  SING N N 38 
GJ9 C37 C38  SING N N 39 
GJ9 C03 C02  SING N N 40 
GJ9 C38 C02  SING N N 41 
GJ9 C02 O01  SING N N 42 
GJ9 C02 H021 SING N N 43 
GJ9 C03 H031 SING N N 44 
GJ9 C03 H032 SING N N 45 
GJ9 C04 H041 SING N N 46 
GJ9 C04 H042 SING N N 47 
GJ9 C09 H092 SING N N 48 
GJ9 C09 H091 SING N N 49 
GJ9 C11 H111 SING N N 50 
GJ9 C11 H112 SING N N 51 
GJ9 C12 H121 SING N N 52 
GJ9 C12 H122 SING N N 53 
GJ9 C17 H171 SING N N 54 
GJ9 C18 H181 SING N N 55 
GJ9 C19 H191 SING N N 56 
GJ9 C21 H211 SING N N 57 
GJ9 C23 H233 SING N N 58 
GJ9 C23 H232 SING N N 59 
GJ9 C23 H231 SING N N 60 
GJ9 C26 H261 SING N N 61 
GJ9 C26 H262 SING N N 62 
GJ9 C27 H272 SING N N 63 
GJ9 C27 H271 SING N N 64 
GJ9 C28 H281 SING N N 65 
GJ9 C28 H282 SING N N 66 
GJ9 C32 H321 SING N N 67 
GJ9 C32 H322 SING N N 68 
GJ9 C33 H331 SING N N 69 
GJ9 C33 H332 SING N N 70 
GJ9 C34 H341 SING N N 71 
GJ9 C34 H342 SING N N 72 
GJ9 C35 H351 SING N N 73 
GJ9 C37 H372 SING N N 74 
GJ9 C37 H371 SING N N 75 
GJ9 C38 H382 SING N N 76 
GJ9 C38 H381 SING N N 77 
GJ9 N10 H101 SING N N 78 
GJ9 O01 H011 SING N N 79 
GJ9 O31 H1   SING N N 80 
# 
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 
GJ9 SMILES           ACDLabs              12.01 "O=C(O)CCCOc1c(C)cc2cccnc2c1N1CCC[NH+](CC1)Cc1csc(n1)N1CCC(O)CC1"                                                                                                                                        
GJ9 InChI            InChI                1.03  "InChI=1S/C28H37N5O4S/c1-20-17-21-5-2-9-29-25(21)26(27(20)37-16-3-6-24(35)36)32-11-4-10-31(14-15-32)18-22-19-38-28(30-22)33-12-7-23(34)8-13-33/h2,5,9,17,19,23,34H,3-4,6-8,10-16,18H2,1H3,(H,35,36)/p+1" 
GJ9 InChIKey         InChI                1.03  OROWGUJESLHVQL-UHFFFAOYSA-O                                                                                                                                                                              
GJ9 SMILES_CANONICAL CACTVS               3.385 "Cc1cc2cccnc2c(N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(O)CC5)c1OCCCC(O)=O"                                                                                                                                        
GJ9 SMILES           CACTVS               3.385 "Cc1cc2cccnc2c(N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(O)CC5)c1OCCCC(O)=O"                                                                                                                                        
GJ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2cccnc2c(c1OCCCC(=O)O)N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(CC5)O"                                                                                                                                        
GJ9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2cccnc2c(c1OCCCC(=O)O)N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(CC5)O"                                                                                                                                        
# 
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 
GJ9 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium" 
GJ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[6-methyl-8-[4-[[2-(4-oxidanylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]quinolin-7-yl]oxybutanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GJ9 "Create component" 2022-01-03 RCSB 
GJ9 "Initial release"  2022-07-27 RCSB 
# 
