data_2KX
# 
_chem_comp.id                                    2KX 
_chem_comp.name                                  "(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-22 
_chem_comp.pdbx_modified_date                    2019-01-25 
_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                        343.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2KX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2M8Q 
_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 
2KX O1   O1   O 0 1 N N N 121.944 -12.304 4.927  3.373  -2.226 -1.640 O1   2KX 1  
2KX C8   C8   C 0 1 N N N 127.062 -10.580 5.763  -6.725 1.465  -0.440 C8   2KX 2  
2KX O9   O9   O 0 1 N N N 128.247 -10.007 5.359  -5.776 1.024  0.405  O9   2KX 3  
2KX C10  C10  C 0 1 N N R 128.833 -10.413 4.079  -5.338 -0.351 0.245  C10  2KX 4  
2KX C11  C11  C 0 1 N N N 130.338 -10.180 4.192  -6.175 -1.291 1.138  C11  2KX 5  
2KX C12  C12  C 0 1 N N N 130.771 -9.890  2.774  -5.210 -2.362 1.675  C12  2KX 6  
2KX C13  C13  C 0 1 N N N 129.671 -8.976  2.258  -3.820 -2.036 1.090  C13  2KX 7  
2KX C14  C14  C 0 1 N N R 128.359 -9.499  2.913  -3.890 -0.523 0.767  C14  2KX 8  
2KX C15  C15  C 0 1 N N N 127.493 -10.223 1.850  -2.876 -0.154 -0.318 C15  2KX 9  
2KX C16  C16  C 0 1 N N N 126.155 -10.746 2.385  -1.458 -0.339 0.226  C16  2KX 10 
2KX C17  C17  C 0 1 N N N 125.084 -10.788 1.290  -0.444 0.031  -0.859 C17  2KX 11 
2KX C18  C18  C 0 1 N N N 123.877 -11.648 1.674  0.974  -0.154 -0.315 C18  2KX 12 
2KX C19  C19  C 0 1 N N N 122.832 -10.910 2.529  1.988  0.216  -1.400 C19  2KX 13 
2KX C20  C20  C 0 1 Y N N 121.554 -11.724 2.603  3.385  0.033  -0.865 C20  2KX 14 
2KX N21  N21  N 0 1 Y N N 120.829 -11.785 1.387  3.975  1.038  -0.264 N21  2KX 15 
2KX C22  C22  C 0 1 Y N N 119.720 -12.611 1.261  5.213  0.925  0.228  C22  2KX 16 
2KX C23  C23  C 0 1 Y N N 118.990 -12.674 0.010  5.838  2.008  0.871  C23  2KX 17 
2KX C24  C24  C 0 1 Y N N 117.810 -13.524 -0.139 7.099  1.865  1.362  C24  2KX 18 
2KX C25  C25  C 0 1 Y N N 117.357 -14.349 0.974  7.787  0.660  1.239  C25  2KX 19 
2KX C26  C26  C 0 1 Y N N 118.072 -14.317 2.250  7.215  -0.411 0.622  C26  2KX 20 
2KX C27  C27  C 0 1 Y N N 119.249 -13.453 2.412  5.915  -0.300 0.103  C27  2KX 21 
2KX C28  C28  C 0 1 Y N N 120.006 -13.361 3.657  5.289  -1.383 -0.540 C28  2KX 22 
2KX C29  C29  C 0 1 Y N N 121.171 -12.482 3.787  4.017  -1.205 -1.016 C29  2KX 23 
2KX O38  O38  O 0 1 N N N 126.438 -11.473 5.193  -7.176 0.721  -1.288 O38  2KX 24 
2KX H10  H10  H 0 1 N N N 128.618 -11.467 3.850  -5.408 -0.654 -0.799 H10  2KX 25 
2KX H111 1H11 H 0 0 N N N 130.844 -11.076 4.580  -6.610 -0.731 1.966  1H11 2KX 26 
2KX H112 2H11 H 0 0 N N N 130.553 -9.324  4.849  -6.964 -1.760 0.549  2H11 2KX 27 
2KX H122 2H12 H 0 0 N N N 130.827 -10.815 2.181  -5.176 -2.322 2.764  2H12 2KX 28 
2KX H121 1H12 H 0 0 N N N 131.747 -9.383  2.755  -5.531 -3.352 1.348  1H12 2KX 29 
2KX H132 2H13 H 0 0 N N N 129.863 -7.935  2.558  -3.041 -2.234 1.827  2H13 2KX 30 
2KX H131 1H13 H 0 0 N N N 129.604 -9.035  1.162  -3.643 -2.613 0.183  1H13 2KX 31 
2KX H14  H14  H 0 1 N N N 127.795 -8.649  3.324  -3.730 0.072  1.666  H14  2KX 32 
2KX H151 1H15 H 0 0 N N N 128.067 -11.077 1.460  -3.020 -0.798 -1.185 1H15 2KX 33 
2KX H152 2H15 H 0 0 N N N 127.286 -9.516  1.033  -3.020 0.887  -0.610 2H15 2KX 34 
2KX H162 2H16 H 0 0 N N N 125.812 -10.085 3.194  -1.314 0.306  1.093  2H16 2KX 35 
2KX H161 1H16 H 0 0 N N N 126.302 -11.762 2.779  -1.314 -1.379 0.518  1H16 2KX 36 
2KX H171 1H17 H 0 0 N N N 125.533 -11.201 0.375  -0.588 -0.614 -1.726 1H17 2KX 37 
2KX H172 2H17 H 0 0 N N N 124.738 -9.762  1.098  -0.588 1.071  -1.151 2H17 2KX 38 
2KX H182 2H18 H 0 0 N N N 123.389 -11.991 0.750  1.118  0.491  0.552  2H18 2KX 39 
2KX H181 1H18 H 0 0 N N N 124.238 -12.517 2.243  1.118  -1.194 -0.023 1H18 2KX 40 
2KX H191 1H19 H 0 0 N N N 123.230 -10.763 3.544  1.844  -0.429 -2.267 1H19 2KX 41 
2KX H192 2H19 H 0 0 N N N 122.615 -9.932  2.075  1.844  1.256  -1.692 2H19 2KX 42 
2KX H23  H23  H 0 1 N N N 119.325 -12.081 -0.828 5.319  2.949  0.975  H23  2KX 43 
2KX H24  H24  H 0 1 N N N 117.273 -13.541 -1.076 7.574  2.700  1.856  H24  2KX 44 
2KX H25  H25  H 0 1 N N N 116.492 -14.985 0.857  8.787  0.574  1.637  H25  2KX 45 
2KX H26  H26  H 0 1 N N N 117.734 -14.929 3.073  7.759  -1.340 0.532  H26  2KX 46 
2KX H28  H28  H 0 1 N N N 119.699 -13.956 4.504  5.796  -2.330 -0.651 H28  2KX 47 
2KX H2   H2   H 0 1 N Y N 121.602 -12.845 5.629  3.518  -2.258 -2.596 H2   2KX 48 
2KX OXT  OXT  O 0 1 N Y N ?       ?       ?      -7.175 2.729  -0.347 OXT  2KX 49 
2KX HXT  HXT  H 0 1 N Y N ?       ?       ?      -7.858 3.000  -0.976 HXT  2KX 50 
# 
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 
2KX C24 C23  DOUB Y N 1  
2KX C24 C25  SING Y N 2  
2KX C23 C22  SING Y N 3  
2KX C25 C26  DOUB Y N 4  
2KX C22 N21  DOUB Y N 5  
2KX C22 C27  SING Y N 6  
2KX C17 C18  SING N N 7  
2KX C17 C16  SING N N 8  
2KX N21 C20  SING Y N 9  
2KX C18 C19  SING N N 10 
2KX C15 C16  SING N N 11 
2KX C15 C14  SING N N 12 
2KX C26 C27  SING Y N 13 
2KX C13 C12  SING N N 14 
2KX C13 C14  SING N N 15 
2KX C27 C28  DOUB Y N 16 
2KX C19 C20  SING N N 17 
2KX C20 C29  DOUB Y N 18 
2KX C12 C11  SING N N 19 
2KX C14 C10  SING N N 20 
2KX C28 C29  SING Y N 21 
2KX C29 O1   SING N N 22 
2KX C10 C11  SING N N 23 
2KX C10 O9   SING N N 24 
2KX O38 C8   DOUB N N 25 
2KX O9  C8   SING N N 26 
2KX C10 H10  SING N N 27 
2KX C11 H111 SING N N 28 
2KX C11 H112 SING N N 29 
2KX C12 H122 SING N N 30 
2KX C12 H121 SING N N 31 
2KX C13 H132 SING N N 32 
2KX C13 H131 SING N N 33 
2KX C14 H14  SING N N 34 
2KX C15 H151 SING N N 35 
2KX C15 H152 SING N N 36 
2KX C16 H162 SING N N 37 
2KX C16 H161 SING N N 38 
2KX C17 H171 SING N N 39 
2KX C17 H172 SING N N 40 
2KX C18 H182 SING N N 41 
2KX C18 H181 SING N N 42 
2KX C19 H191 SING N N 43 
2KX C19 H192 SING N N 44 
2KX C23 H23  SING N N 45 
2KX C24 H24  SING N N 46 
2KX C25 H25  SING N N 47 
2KX C26 H26  SING N N 48 
2KX C28 H28  SING N N 49 
2KX O1  H2   SING N N 50 
2KX C8  OXT  SING N N 51 
2KX OXT HXT  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 
2KX SMILES           ACDLabs              12.01 "O=C(O)OC1CCCC1CCCCCc2nc3ccccc3cc2O"                                                                                                                               
2KX InChI            InChI                1.03  "InChI=1S/C20H25NO4/c22-18-13-15-8-4-5-10-16(15)21-17(18)11-3-1-2-7-14-9-6-12-19(14)25-20(23)24/h4-5,8,10,13-14,19,22H,1-3,6-7,9,11-12H2,(H,23,24)/t14-,19-/m1/s1" 
2KX InChIKey         InChI                1.03  AQEOOTCHYSSJGU-AUUYWEPGSA-N                                                                                                                                        
2KX SMILES_CANONICAL CACTVS               3.385 "OC(=O)O[C@@H]1CCC[C@H]1CCCCCc2nc3ccccc3cc2O"                                                                                                                      
2KX SMILES           CACTVS               3.385 "OC(=O)O[CH]1CCC[CH]1CCCCCc2nc3ccccc3cc2O"                                                                                                                         
2KX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cc(c(n2)CCCCC[C@@H]3CCC[C@H]3OC(=O)O)O"                                                                                                                
2KX SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cc(c(n2)CCCCCC3CCCC3OC(=O)O)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 
2KX "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate"    
2KX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R,2R)-2-[5-(3-oxidanylquinolin-2-yl)pentyl]cyclopentyl] hydrogen carbonate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2KX "Create component" 2013-11-22 RCSB 
2KX "Initial release"  2019-01-30 RCSB 
# 
