data_JRP
# 
_chem_comp.id                                    JRP 
_chem_comp.name                                  "(1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3aS,4aR,10bR)-3,3a,4,4a-tetrahydro-2H-furo[2',3':2,3]cyclobuta[1,2-c]quinolin-5(6H)-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-09 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        215.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JRP 
_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        7ZP7 
_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 
JRP C10  C1  C 0 1 N N R -7.201 -7.071 11.951 0.770  -0.337 0.267  C10  JRP 1  
JRP C13  C2  C 0 1 N N S -6.749 -8.327 11.136 1.547  -0.540 -1.044 C13  JRP 2  
JRP C15  C3  C 0 1 N N N -8.920 -7.692 10.433 1.919  -2.325 0.531  C15  JRP 3  
JRP C02  C4  C 0 1 N N N -6.621 -7.840 14.387 0.324  2.215  0.225  C02  JRP 4  
JRP C04  C5  C 0 1 Y N N -5.426 -5.871 13.413 -1.510 0.650  -0.007 C04  JRP 5  
JRP C05  C6  C 0 1 Y N N -4.445 -4.831 13.652 -2.887 0.503  -0.170 C05  JRP 6  
JRP C06  C7  C 0 1 Y N N -4.221 -3.867 12.621 -3.450 -0.755 -0.232 C06  JRP 7  
JRP C07  C8  C 0 1 Y N N -4.928 -3.941 11.425 -2.652 -1.880 -0.132 C07  JRP 8  
JRP C08  C9  C 0 1 Y N N -5.892 -4.977 11.210 -1.286 -1.743 0.029  C08  JRP 9  
JRP C09  C10 C 0 1 Y N N -6.150 -5.971 12.217 -0.718 -0.488 0.091  C09  JRP 10 
JRP C11  C11 C 0 1 N N R -7.530 -8.003 13.201 1.329  1.092  0.372  C11  JRP 11 
JRP C12  C12 C 0 1 N N N -7.081 -9.204 12.341 2.111  0.876  -0.924 C12  JRP 12 
JRP C14  C13 C 0 1 N N N -7.710 -8.469 9.990  2.573  -1.647 -0.701 C14  JRP 13 
JRP N03  N1  N 0 1 N N N -5.606 -6.820 14.509 -0.974 1.934  0.051  N03  JRP 14 
JRP O01  O1  O 0 1 N N N -6.710 -8.621 15.376 0.695  3.369  0.266  O01  JRP 15 
JRP O16  O2  O 0 1 N N N -8.359 -6.706 11.194 1.319  -1.222 1.247  O16  JRP 16 
JRP H131 H1  H 0 0 N N N -5.686 -8.319 10.854 0.943  -0.730 -1.931 H131 JRP 17 
JRP H151 H2  H 0 0 N N N -9.463 -7.273 9.573  1.157  -3.038 0.217  H151 JRP 18 
JRP H152 H3  H 0 0 N N N -9.601 -8.318 11.028 2.673  -2.816 1.146  H152 JRP 19 
JRP H051 H4  H 0 0 N N N -3.899 -4.786 14.583 -3.515 1.377  -0.249 H051 JRP 20 
JRP H061 H5  H 0 0 N N N -3.500 -3.077 12.771 -4.517 -0.861 -0.358 H061 JRP 21 
JRP H071 H6  H 0 0 N N N -4.748 -3.210 10.651 -3.096 -2.864 -0.180 H071 JRP 22 
JRP H081 H7  H 0 0 N N N -6.434 -5.013 10.277 -0.662 -2.622 0.106  H081 JRP 23 
JRP H111 H8  H 0 0 N N N -8.601 -8.017 13.451 1.973  1.228  1.241  H111 JRP 24 
JRP H121 H9  H 0 0 N N N -7.887 -9.927 12.146 3.191  0.895  -0.780 H121 JRP 25 
JRP H122 H10 H 0 0 N N N -6.207 -9.732 12.751 1.788  1.534  -1.732 H122 JRP 26 
JRP H141 H11 H 0 0 N N N -7.964 -9.526 9.821  2.674  -2.353 -1.525 H141 JRP 27 
JRP H142 H12 H 0 0 N N N -7.286 -8.042 9.069  3.539  -1.215 -0.440 H142 JRP 28 
JRP H031 H13 H 0 0 N N N -5.037 -6.764 15.329 -1.586 2.681  -0.042 H031 JRP 29 
# 
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 
JRP C14 C15  SING N N 1  
JRP C14 C13  SING N N 2  
JRP C15 O16  SING N N 3  
JRP C13 C10  SING N N 4  
JRP C13 C12  SING N N 5  
JRP O16 C10  SING N N 6  
JRP C08 C07  DOUB Y N 7  
JRP C08 C09  SING Y N 8  
JRP C07 C06  SING Y N 9  
JRP C10 C09  SING N N 10 
JRP C10 C11  SING N N 11 
JRP C09 C04  DOUB Y N 12 
JRP C12 C11  SING N N 13 
JRP C06 C05  DOUB Y N 14 
JRP C11 C02  SING N N 15 
JRP C04 C05  SING Y N 16 
JRP C04 N03  SING N N 17 
JRP C02 N03  SING N N 18 
JRP C02 O01  DOUB N N 19 
JRP C13 H131 SING N N 20 
JRP C15 H151 SING N N 21 
JRP C15 H152 SING N N 22 
JRP C05 H051 SING N N 23 
JRP C06 H061 SING N N 24 
JRP C07 H071 SING N N 25 
JRP C08 H081 SING N N 26 
JRP C11 H111 SING N N 27 
JRP C12 H121 SING N N 28 
JRP C12 H122 SING N N 29 
JRP C14 H141 SING N N 30 
JRP C14 H142 SING N N 31 
JRP N03 H031 SING N N 32 
# 
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 
JRP InChI            InChI                1.06  "InChI=1S/C13H13NO2/c15-12-10-7-8-5-6-16-13(8,10)9-3-1-2-4-11(9)14-12/h1-4,8,10H,5-7H2,(H,14,15)/t8-,10+,13+/m1/s1" 
JRP InChIKey         InChI                1.06  OZWFNGUWVOXWOF-DVYJOKAKSA-N                                                                                         
JRP SMILES_CANONICAL CACTVS               3.385 "O=C1Nc2ccccc2[C@@]34OCC[C@@H]3C[C@@H]14"                                                                           
JRP SMILES           CACTVS               3.385 "O=C1Nc2ccccc2[C]34OCC[CH]3C[CH]14"                                                                                 
JRP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[C@]34[C@H](CCO3)C[C@H]4C(=O)N2"                                                                        
JRP SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C34C(CCO3)CC4C(=O)N2"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           JRP 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      JRP 
_pdbx_chem_comp_synonyms.name         "(3aS,4aR,10bR)-3,3a,4,4a-tetrahydro-2H-furo[2',3':2,3]cyclobuta[1,2-c]quinolin-5(6H)-one" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JRP "Create component"  2022-05-09 PDBE 
JRP "Modify descriptor" 2022-08-22 RCSB 
JRP "Initial release"   2022-09-28 RCSB 
# 
