data_NJI
# 
_chem_comp.id                                    NJI 
_chem_comp.name                                  "2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-2-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 Cl2 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-17 
_chem_comp.pdbx_modified_date                    2023-09-23 
_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                        440.363 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NJI 
_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        8AR5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
NJI O1  O1  O  0 1 N N N -21.608 -26.113 -2.002 5.363  1.360  0.605  O1  NJI 1  
NJI C1  C1  C  0 1 N N N -21.163 -25.312 -2.807 4.946  0.338  0.103  C1  NJI 2  
NJI C2  C2  C  0 1 N N N -21.659 -25.150 -4.203 5.673  -0.963 0.328  C2  NJI 3  
NJI N1  N1  N  0 1 N N N -20.231 -24.431 -2.502 3.830  0.364  -0.652 N1  NJI 4  
NJI C3  C3  C  0 1 N N N -19.420 -23.490 -3.290 3.081  -0.604 -1.469 C3  NJI 5  
NJI C4  C4  C  0 1 N N N -18.710 -23.147 -1.952 1.827  0.230  -1.206 C4  NJI 6  
NJI C5  C5  C  0 1 N N N -17.298 -23.684 -1.727 0.917  0.387  -2.421 C5  NJI 7  
NJI C6  C6  C  0 1 N N N -16.247 -22.727 -2.158 0.152  -0.923 -2.647 C6  NJI 8  
NJI N2  N2  N  0 1 N N N -16.528 -21.416 -1.567 -0.503 -1.310 -1.390 N2  NJI 9  
NJI C7  C7  C  0 1 N N N -15.594 -20.903 -0.765 -1.833 -1.525 -1.351 C7  NJI 10 
NJI O2  O2  O  0 1 N N N -14.557 -21.544 -0.581 -2.482 -1.500 -2.375 O2  NJI 11 
NJI C8  C8  C  0 1 N N N -15.768 -19.510 -0.161 -2.514 -1.795 -0.034 C8  NJI 12 
NJI N3  N3  N  0 1 N N N -17.040 -19.346 0.522  -2.010 -0.863 0.978  N3  NJI 13 
NJI C9  C9  C  0 1 Y N N -17.603 -20.267 1.399  -2.168 0.514  0.801  C9  NJI 14 
NJI C10 C10 C  0 1 Y N N -18.927 -20.040 1.802  -1.816 1.392  1.818  C10 NJI 15 
NJI C11 C11 C  0 1 Y N N -19.561 -20.933 2.646  -1.973 2.752  1.640  C11 NJI 16 
NJI C12 C12 C  0 1 Y N N -18.891 -22.075 3.028  -2.481 3.241  0.449  C12 NJI 17 
NJI CL2 CL1 CL 0 0 N N N -19.690 -23.209 4.067  -2.676 4.952  0.228  CL2 NJI 18 
NJI C13 C13 C  0 1 Y N N -17.598 -22.335 2.651  -2.832 2.369  -0.566 C13 NJI 19 
NJI C14 C14 C  0 1 Y N N -16.959 -21.434 1.821  -2.672 1.008  -0.396 C14 NJI 20 
NJI C15 C15 C  0 1 N N N -15.657 -18.480 -1.300 -2.226 -3.234 0.406  C15 NJI 21 
NJI C16 C16 C  0 1 N N N -15.546 -17.086 -0.740 -2.985 -3.524 1.703  C16 NJI 22 
NJI O3  O3  O  0 1 N N N -14.441 -16.968 0.163  -4.382 -3.306 1.495  O3  NJI 23 
NJI C17 C17 C  0 1 N N N -14.593 -17.854 1.270  -4.716 -1.966 1.128  C17 NJI 24 
NJI C18 C18 C  0 1 N N N -14.592 -19.285 0.808  -4.026 -1.611 -0.192 C18 NJI 25 
NJI C19 C19 C  0 1 N N N -17.817 -20.843 -1.990 0.312  -1.461 -0.178 C19 NJI 26 
NJI C20 C20 C  0 1 N N N -18.910 -21.703 -1.495 1.079  -0.155 0.067  C20 NJI 27 
NJI C21 C21 C  0 1 N N N -19.698 -24.052 -1.202 2.822  1.372  -1.016 C21 NJI 28 
NJI H1  H1  H  0 1 N N N -22.726 -24.882 -4.186 4.978  -1.702 0.729  H1  NJI 29 
NJI H2  H2  H  0 1 N N N -21.089 -24.355 -4.706 6.079  -1.321 -0.618 H2  NJI 30 
NJI CL1 CL2 CL 0 0 N Y N -21.530 -26.072 -4.731 7.018  -0.705 1.500  CL1 NJI 31 
NJI H4  H4  H  0 1 N N N -18.776 -23.956 -4.051 3.384  -0.615 -2.516 H4  NJI 32 
NJI H5  H5  H  0 1 N N N -19.982 -22.660 -3.743 3.039  -1.602 -1.031 H5  NJI 33 
NJI H6  H6  H  0 1 N N N -17.181 -24.617 -2.298 0.209  1.196  -2.244 H6  NJI 34 
NJI H7  H7  H  0 1 N N N -17.167 -23.892 -0.655 1.520  0.614  -3.300 H7  NJI 35 
NJI H8  H8  H  0 1 N N N -15.263 -23.082 -1.818 -0.601 -0.777 -3.422 H8  NJI 36 
NJI H9  H9  H  0 1 N N N -16.249 -22.646 -3.255 0.848  -1.705 -2.953 H9  NJI 37 
NJI H10 H10 H  0 1 N N N -16.953 -18.499 1.046  -1.567 -1.202 1.772  H10 NJI 38 
NJI H11 H11 H  0 1 N N N -19.453 -19.164 1.452  -1.420 1.011  2.748  H11 NJI 39 
NJI H12 H12 H  0 1 N N N -20.563 -20.739 2.999  -1.700 3.435  2.430  H12 NJI 40 
NJI H13 H13 H  0 1 N N N -17.091 -23.224 2.995  -3.229 2.753  -1.495 H13 NJI 41 
NJI H14 H14 H  0 1 N N N -15.949 -21.634 1.494  -2.942 0.328  -1.190 H14 NJI 42 
NJI H15 H15 H  0 1 N N N -16.552 -18.545 -1.936 -2.555 -3.924 -0.371 H15 NJI 43 
NJI H16 H16 H  0 1 N N N -14.763 -18.701 -1.902 -1.156 -3.356 0.575  H16 NJI 44 
NJI H17 H17 H  0 1 N N N -15.406 -16.378 -1.570 -2.819 -4.560 1.998  H17 NJI 45 
NJI H18 H18 H  0 1 N N N -16.474 -16.842 -0.202 -2.628 -2.860 2.490  H18 NJI 46 
NJI H19 H19 H  0 1 N N N -13.761 -17.701 1.973  -5.796 -1.880 1.009  H19 NJI 47 
NJI H20 H20 H  0 1 N N N -15.545 -17.639 1.777  -4.381 -1.282 1.908  H20 NJI 48 
NJI H21 H21 H  0 1 N N N -14.699 -19.951 1.677  -4.242 -0.575 -0.450 H21 NJI 49 
NJI H22 H22 H  0 1 N N N -13.645 -19.504 0.293  -4.392 -2.268 -0.981 H22 NJI 50 
NJI H23 H23 H  0 1 N N N -17.926 -19.831 -1.572 -0.335 -1.669 0.674  H23 NJI 51 
NJI H24 H24 H  0 1 N N N -17.856 -20.793 -3.088 1.018  -2.280 -0.312 H24 NJI 52 
NJI H25 H25 H  0 1 N N N -18.925 -21.671 -0.396 1.791  -0.298 0.879  H25 NJI 53 
NJI H26 H26 H  0 1 N N N -19.868 -21.330 -1.886 0.377  0.636  0.330  H26 NJI 54 
NJI H27 H27 H  0 1 N N N -20.407 -23.519 -0.552 2.561  2.042  -0.196 H27 NJI 55 
NJI H28 H28 H  0 1 N N N -19.232 -24.874 -0.639 3.053  1.905  -1.939 H28 NJI 56 
# 
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 
NJI C2  C1  SING N N 1  
NJI C3  N1  SING N N 2  
NJI C3  C4  SING N N 3  
NJI C1  N1  SING N N 4  
NJI C1  O1  DOUB N N 5  
NJI N1  C21 SING N N 6  
NJI C6  C5  SING N N 7  
NJI C6  N2  SING N N 8  
NJI C19 N2  SING N N 9  
NJI C19 C20 SING N N 10 
NJI C4  C5  SING N N 11 
NJI C4  C20 SING N N 12 
NJI C4  C21 SING N N 13 
NJI N2  C7  SING N N 14 
NJI C15 C16 SING N N 15 
NJI C15 C8  SING N N 16 
NJI C7  O2  DOUB N N 17 
NJI C7  C8  SING N N 18 
NJI C16 O3  SING N N 19 
NJI C8  N3  SING N N 20 
NJI C8  C18 SING N N 21 
NJI O3  C17 SING N N 22 
NJI N3  C9  SING N N 23 
NJI C18 C17 SING N N 24 
NJI C9  C10 DOUB Y N 25 
NJI C9  C14 SING Y N 26 
NJI C10 C11 SING Y N 27 
NJI C14 C13 DOUB Y N 28 
NJI C11 C12 DOUB Y N 29 
NJI C13 C12 SING Y N 30 
NJI C12 CL2 SING N N 31 
NJI C2  H1  SING N N 32 
NJI C2  H2  SING N N 33 
NJI C2  CL1 SING N N 34 
NJI C3  H4  SING N N 35 
NJI C3  H5  SING N N 36 
NJI C5  H6  SING N N 37 
NJI C5  H7  SING N N 38 
NJI C6  H8  SING N N 39 
NJI C6  H9  SING N N 40 
NJI N3  H10 SING N N 41 
NJI C10 H11 SING N N 42 
NJI C11 H12 SING N N 43 
NJI C13 H13 SING N N 44 
NJI C14 H14 SING N N 45 
NJI C15 H15 SING N N 46 
NJI C15 H16 SING N N 47 
NJI C16 H17 SING N N 48 
NJI C16 H18 SING N N 49 
NJI C17 H19 SING N N 50 
NJI C17 H20 SING N N 51 
NJI C18 H21 SING N N 52 
NJI C18 H22 SING N N 53 
NJI C19 H23 SING N N 54 
NJI C19 H24 SING N N 55 
NJI C20 H25 SING N N 56 
NJI C20 H26 SING N N 57 
NJI C21 H27 SING N N 58 
NJI C21 H28 SING N N 59 
# 
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 
NJI InChI            InChI                1.06  "InChI=1S/C21H27Cl2N3O3/c22-13-18(27)26-14-20(15-26)5-9-25(10-6-20)19(28)21(7-11-29-12-8-21)24-17-3-1-16(23)2-4-17/h1-4,24H,5-15H2" 
NJI InChIKey         InChI                1.06  IPRLKWXVJOVXSN-UHFFFAOYSA-N                                                                                                         
NJI SMILES_CANONICAL CACTVS               3.385 "ClCC(=O)N1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1"                                                                             
NJI SMILES           CACTVS               3.385 "ClCC(=O)N1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1"                                                                             
NJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CN(C4)C(=O)CCl)Cl"                                                                             
NJI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CN(C4)C(=O)CCl)Cl"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           NJI 
_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        "2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-2-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NJI "Create component"  2022-08-17 PDBE 
NJI "Initial release"   2023-09-20 RCSB 
NJI "Modify descriptor" 2023-09-23 RCSB 
# 
