data_ZXP
# 
_chem_comp.id                                    ZXP 
_chem_comp.name                                  "(1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H33 Cl N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-17 
_chem_comp.pdbx_modified_date                    2023-10-27 
_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                        501.018 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZXP 
_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        8SIX 
_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 
ZXP N1  N1  N  0 1 N N N 1.009  -3.276  20.263 4.168  -0.086 -1.028 N1  ZXP 1  
ZXP N3  N2  N  0 1 N N N 4.656  -8.070  12.958 -4.975 -0.764 0.024  N3  ZXP 2  
ZXP C4  C1  C  0 1 Y N N 2.427  -4.559  18.670 1.830  0.251  -0.640 C4  ZXP 3  
ZXP C5  C2  C  0 1 Y N N 2.219  -3.516  19.583 3.112  0.759  -0.684 C5  ZXP 4  
ZXP C6  C3  C  0 1 N N N -0.137 -4.007  20.264 5.437  0.366  -0.975 C6  ZXP 5  
ZXP C7  C4  C  0 1 N N S -1.279 -3.328  21.000 6.584  -0.578 -1.228 C7  ZXP 6  
ZXP C8  C5  C  0 1 N N N -2.106 -3.968  22.134 7.239  -1.233 -0.014 C8  ZXP 7  
ZXP C10 C6  C  0 1 N N N -0.864 -5.248  23.838 5.659  -1.968 1.761  C10 ZXP 8  
ZXP C13 C7  C  0 1 N N N -2.692 -3.816  20.769 7.977  -0.134 -0.776 C13 ZXP 9  
ZXP C15 C8  C  0 1 Y N N 4.758  -3.837  18.540 1.084  2.474  -0.014 C15 ZXP 10 
ZXP C17 C9  C  0 1 Y N N 6.242  -4.808  16.899 -1.232 2.912  0.391  C17 ZXP 11 
ZXP C20 C10 C  0 1 N N R 4.612  -9.022  11.709 -6.372 -1.214 0.090  C20 ZXP 12 
ZXP C21 C11 C  0 1 N N N 5.853  -9.908  11.601 -7.315 -0.016 0.216  C21 ZXP 13 
ZXP C22 C12 C  0 1 N N R 3.301  -9.825  11.624 -6.729 -2.056 -1.156 C22 ZXP 14 
ZXP C24 C13 C  0 1 N N N 4.474  -8.211  10.363 -6.571 -2.187 1.273  C24 ZXP 15 
ZXP CL  CL1 CL 0 0 N N N 7.796  -4.840  16.123 -2.503 4.013  0.824  CL  ZXP 16 
ZXP C1  C14 C  0 1 Y N N 5.223  -5.651  16.460 -1.543 1.574  0.112  C1  ZXP 17 
ZXP N   N3  N  0 1 N N N 5.227  -6.537  15.350 -2.869 1.146  0.175  N   ZXP 18 
ZXP C18 C15 C  0 1 N N N 4.351  -7.713  15.403 -3.316 0.624  -1.124 C18 ZXP 19 
ZXP C19 C16 C  0 1 N N N 4.731  -8.712  14.320 -4.795 0.240  -1.035 C19 ZXP 20 
ZXP O3  O1  O  0 1 N N N 3.855  -9.110  9.445  -7.504 -3.176 0.785  O3  ZXP 21 
ZXP C23 C17 C  0 1 N N N 3.036  -10.056 10.144 -7.101 -3.440 -0.580 C23 ZXP 22 
ZXP O2  O2  O  0 1 N N N 2.216  -9.030  12.117 -5.602 -2.162 -2.028 O2  ZXP 23 
ZXP C25 C18 C  0 1 N N N 5.645  -6.932  12.954 -4.528 -0.241 1.322  C25 ZXP 24 
ZXP C   C19 C  0 1 N N N 5.281  -5.905  14.023 -3.049 0.143  1.233  C   ZXP 25 
ZXP C16 C20 C  0 1 Y N N 6.030  -3.930  17.924 0.051  3.359  0.337  C16 ZXP 26 
ZXP C3  C21 C  0 1 Y N N 3.724  -4.714  18.118 0.776  1.117  -0.298 C3  ZXP 27 
ZXP C2  C22 C  0 1 Y N N 3.991  -5.634  17.072 -0.553 0.678  -0.230 C2  ZXP 28 
ZXP C14 C23 C  0 1 Y N N 4.398  -2.831  19.475 2.423  2.889  -0.076 C14 ZXP 29 
ZXP N2  N4  N  0 1 Y N N 3.189  -2.662  19.963 3.364  2.036  -0.407 N2  ZXP 30 
ZXP O   O3  O  0 1 N N N -0.265 -5.108  19.730 5.655  1.532  -0.723 O   ZXP 31 
ZXP C12 C24 C  0 1 N N N -2.636 -3.058  23.254 7.745  -2.672 -0.163 C12 ZXP 32 
ZXP C11 C25 C  0 1 N N N -1.697 -3.135  24.442 6.650  -3.625 0.331  C11 ZXP 33 
ZXP O1  O4  O  0 1 N N N -1.495 -4.487  24.872 6.266  -3.257 1.657  O1  ZXP 34 
ZXP C9  C26 C  0 1 N N N -1.759 -5.385  22.621 6.680  -0.893 1.372  C9  ZXP 35 
ZXP H1  H1  H  0 1 N N N 0.990  -2.449  20.826 3.990  -0.999 -1.301 H1  ZXP 36 
ZXP H3  H3  H  0 1 N N N 1.623  -5.225  18.395 1.640  -0.787 -0.868 H3  ZXP 37 
ZXP H4  H4  H  0 1 N N N -1.182 -2.235  21.080 6.515  -1.167 -2.142 H4  ZXP 38 
ZXP H5  H5  H  0 1 N N N -0.631 -6.251  24.225 4.801  -1.914 1.090  H5  ZXP 39 
ZXP H6  H6  H  0 1 N N N 0.067  -4.744  23.541 5.329  -1.803 2.787  H6  ZXP 40 
ZXP H7  H7  H  0 1 N N N -3.499 -3.088  20.600 8.825  -0.432 -1.393 H7  ZXP 41 
ZXP H8  H8  H  0 1 N N N -2.866 -4.707  20.148 8.064  0.840  -0.295 H8  ZXP 42 
ZXP H9  H9  H  0 1 N N N 5.973  -10.486 12.529 -7.193 0.635  -0.649 H9  ZXP 43 
ZXP H10 H10 H  0 1 N N N 5.738  -10.598 10.752 -8.345 -0.369 0.264  H10 ZXP 44 
ZXP H11 H11 H  0 1 N N N 6.741  -9.278  11.444 -7.078 0.538  1.124  H11 ZXP 45 
ZXP H12 H12 H  0 1 N N N 3.396  -10.781 12.160 -7.577 -1.618 -1.682 H12 ZXP 46 
ZXP H13 H13 H  0 1 N N N 5.464  -7.905  9.994  -5.625 -2.658 1.541  H13 ZXP 47 
ZXP H14 H14 H  0 1 N N N 3.847  -7.320  10.512 -6.988 -1.661 2.132  H14 ZXP 48 
ZXP H15 H15 H  0 1 N N N 3.309  -7.395  15.252 -3.185 1.389  -1.889 H15 ZXP 49 
ZXP H16 H16 H  0 1 N N N 4.449  -8.193  16.388 -2.727 -0.255 -1.385 H16 ZXP 50 
ZXP H17 H17 H  0 1 N N N 4.038  -9.566  14.356 -5.121 -0.175 -1.989 H17 ZXP 51 
ZXP H18 H18 H  0 1 N N N 5.758  -9.065  14.498 -5.387 1.125  -0.802 H18 ZXP 52 
ZXP H19 H19 H  0 1 N N N 1.974  -9.885  9.914  -7.926 -3.877 -1.142 H19 ZXP 53 
ZXP H20 H20 H  0 1 N N N 3.312  -11.083 9.862  -6.235 -4.102 -0.599 H20 ZXP 54 
ZXP H21 H21 H  0 1 N N N 2.342  -8.861  13.043 -5.770 -2.680 -2.827 H21 ZXP 55 
ZXP H22 H22 H  0 1 N N N 6.651  -7.326  13.158 -5.117 0.639  1.582  H22 ZXP 56 
ZXP H23 H23 H  0 1 N N N 5.635  -6.447  11.967 -4.660 -1.006 2.087  H23 ZXP 57 
ZXP H24 H24 H  0 1 N N N 6.040  -5.108  14.032 -2.457 -0.742 1.000  H24 ZXP 58 
ZXP H25 H25 H  0 1 N N N 4.297  -5.472  13.788 -2.723 0.558  2.187  H25 ZXP 59 
ZXP H26 H26 H  0 1 N N N 6.839  -3.302  18.267 0.275  4.393  0.555  H26 ZXP 60 
ZXP H27 H27 H  0 1 N N N 3.224  -6.324  16.755 -0.799 -0.351 -0.444 H27 ZXP 61 
ZXP H28 H28 H  0 1 N N N 5.173  -2.157  19.809 2.680  3.914  0.149  H28 ZXP 62 
ZXP H29 H29 H  0 1 N N N -2.688 -2.021  22.892 7.963  -2.877 -1.211 H29 ZXP 63 
ZXP H30 H30 H  0 1 N N N -3.640 -3.392  23.556 8.646  -2.807 0.435  H30 ZXP 64 
ZXP H31 H31 H  0 1 N N N -0.726 -2.703  24.158 5.786  -3.560 -0.330 H31 ZXP 65 
ZXP H32 H32 H  0 1 N N N -2.126 -2.557  25.274 7.031  -4.647 0.333  H32 ZXP 66 
ZXP H33 H33 H  0 1 N N N -2.679 -5.924  22.891 7.491  -0.878 2.100  H33 ZXP 67 
ZXP H34 H34 H  0 1 N N N -1.231 -5.935  21.828 6.193  0.082  1.341  H34 ZXP 68 
# 
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 
ZXP O3  C23 SING N N 1  
ZXP O3  C24 SING N N 2  
ZXP C23 C22 SING N N 3  
ZXP C24 C20 SING N N 4  
ZXP C21 C20 SING N N 5  
ZXP C22 C20 SING N N 6  
ZXP C22 O2  SING N N 7  
ZXP C20 N3  SING N N 8  
ZXP C25 N3  SING N N 9  
ZXP C25 C   SING N N 10 
ZXP N3  C19 SING N N 11 
ZXP C   N   SING N N 12 
ZXP C19 C18 SING N N 13 
ZXP N   C18 SING N N 14 
ZXP N   C1  SING N N 15 
ZXP CL  C17 SING N N 16 
ZXP C1  C17 DOUB Y N 17 
ZXP C1  C2  SING Y N 18 
ZXP C17 C16 SING Y N 19 
ZXP C2  C3  DOUB Y N 20 
ZXP C16 C15 DOUB Y N 21 
ZXP C3  C15 SING Y N 22 
ZXP C3  C4  SING Y N 23 
ZXP C15 C14 SING Y N 24 
ZXP C4  C5  DOUB Y N 25 
ZXP C14 N2  DOUB Y N 26 
ZXP C5  N2  SING Y N 27 
ZXP C5  N1  SING N N 28 
ZXP O   C6  DOUB N N 29 
ZXP N1  C6  SING N N 30 
ZXP C6  C7  SING N N 31 
ZXP C13 C7  SING N N 32 
ZXP C13 C8  SING N N 33 
ZXP C7  C8  SING N N 34 
ZXP C8  C9  SING N N 35 
ZXP C8  C12 SING N N 36 
ZXP C9  C10 SING N N 37 
ZXP C12 C11 SING N N 38 
ZXP C10 O1  SING N N 39 
ZXP C11 O1  SING N N 40 
ZXP N1  H1  SING N N 41 
ZXP C4  H3  SING N N 42 
ZXP C7  H4  SING N N 43 
ZXP C10 H5  SING N N 44 
ZXP C10 H6  SING N N 45 
ZXP C13 H7  SING N N 46 
ZXP C13 H8  SING N N 47 
ZXP C21 H9  SING N N 48 
ZXP C21 H10 SING N N 49 
ZXP C21 H11 SING N N 50 
ZXP C22 H12 SING N N 51 
ZXP C24 H13 SING N N 52 
ZXP C24 H14 SING N N 53 
ZXP C18 H15 SING N N 54 
ZXP C18 H16 SING N N 55 
ZXP C19 H17 SING N N 56 
ZXP C19 H18 SING N N 57 
ZXP C23 H19 SING N N 58 
ZXP C23 H20 SING N N 59 
ZXP O2  H21 SING N N 60 
ZXP C25 H22 SING N N 61 
ZXP C25 H23 SING N N 62 
ZXP C   H24 SING N N 63 
ZXP C   H25 SING N N 64 
ZXP C16 H26 SING N N 65 
ZXP C2  H27 SING N N 66 
ZXP C14 H28 SING N N 67 
ZXP C12 H29 SING N N 68 
ZXP C12 H30 SING N N 69 
ZXP C11 H31 SING N N 70 
ZXP C11 H32 SING N N 71 
ZXP C9  H33 SING N N 72 
ZXP C9  H34 SING N N 73 
# 
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 
ZXP SMILES           ACDLabs              12.01 "OC1COCC1(C)N1CCN(CC1)c1cc2cc(NC(=O)C3CC43CCOCC4)ncc2cc1Cl"                                                                                                                                                       
ZXP InChI            InChI                1.06  "InChI=1S/C26H33ClN4O4/c1-25(16-35-15-22(25)32)31-6-4-30(5-7-31)21-11-17-12-23(28-14-18(17)10-20(21)27)29-24(33)19-13-26(19)2-8-34-9-3-26/h10-12,14,19,22,32H,2-9,13,15-16H2,1H3,(H,28,29,33)/t19-,22+,25-/m1/s1" 
ZXP InChIKey         InChI                1.06  ISEBFQYGEPKLRU-RZTXVSJASA-N                                                                                                                                                                                       
ZXP SMILES_CANONICAL CACTVS               3.385 "C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl"                                                                                                                                           
ZXP SMILES           CACTVS               3.385 "C[C]1(COC[CH]1O)N2CCN(CC2)c3cc4cc(NC(=O)[CH]5CC56CCOCC6)ncc4cc3Cl"                                                                                                                                               
ZXP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)[C@H]5CC56CCOCC6"                                                                                                                                           
ZXP SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(COCC1O)N2CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC56CCOCC6"                                                                                                                                                       
# 
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 
ZXP "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide"                  
ZXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-~{N}-[7-chloranyl-6-[4-[(3~{R},4~{R})-3-methyl-4-oxidanyl-oxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-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 
ZXP "Create component" 2023-04-17 RCSB 
ZXP "Initial release"  2023-11-01 RCSB 
# 
