data_RDU
# 
_chem_comp.id                                    RDU 
_chem_comp.name                                  "[(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-22 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        342.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RDU 
_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        5SRQ 
_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 
RDU C18  C1  C 0 1 Y N N -44.071 -29.409 6.231  -0.679 -3.732 0.106  C18  RDU 1  
RDU C16  C2  C 0 1 Y N N -46.320 -29.248 6.298  -2.350 -2.150 0.014  C16  RDU 2  
RDU C13  C3  C 0 1 Y N N -48.848 -29.083 3.549  -1.667 1.467  -0.116 C13  RDU 3  
RDU C12  C4  C 0 1 Y N N -50.225 -28.983 3.689  -2.604 2.476  -0.176 C12  RDU 4  
RDU C11  C5  C 0 1 Y N N -50.753 -28.944 4.973  -3.959 2.171  -0.196 C11  RDU 5  
RDU C10  C6  C 0 1 Y N N -49.968 -28.992 6.111  -4.382 0.858  -0.158 C10  RDU 6  
RDU C20  C7  C 0 1 N N N -43.960 -30.263 2.120  1.827  -0.660 1.207  C20  RDU 7  
RDU C02  C8  C 0 1 N N N -47.286 -30.313 -0.335 3.697  0.287  -2.505 C02  RDU 8  
RDU C03  C9  C 0 1 N N R -46.009 -29.621 0.240  2.827  0.436  -1.255 C03  RDU 9  
RDU C04  C10 C 0 1 N N N -46.225 -29.307 1.792  1.795  -0.693 -1.212 C04  RDU 10 
RDU C06  C11 C 0 1 Y N N -45.171 -29.338 4.151  -0.021 -1.524 0.032  C06  RDU 11 
RDU C07  C12 C 0 1 Y N N -46.457 -29.248 4.868  -1.368 -1.148 -0.014 C07  RDU 12 
RDU C08  C13 C 0 1 Y N N -47.943 -29.142 4.636  -2.081 0.138  -0.078 C08  RDU 13 
RDU C09  C14 C 0 1 Y N N -48.578 -29.086 5.930  -3.450 -0.173 -0.099 C09  RDU 14 
RDU C21  C15 C 0 1 N N N -44.426 -31.207 0.984  2.913  0.412  1.133  C21  RDU 15 
RDU C23  C16 C 0 1 N N N -45.461 -32.288 1.482  3.797  0.476  2.385  C23  RDU 16 
RDU C24  C17 C 0 1 N N N -44.534 -33.428 1.132  2.778  1.480  2.952  C24  RDU 17 
RDU C25  C18 C 0 1 N N N -43.564 -32.422 0.483  2.413  1.816  1.495  C25  RDU 18 
RDU F14  F1  F 0 1 N N N -52.089 -28.852 5.099  -4.869 3.167  -0.254 F14  RDU 19 
RDU N05  N1  N 0 1 N N N -45.027 -29.364 2.675  0.982  -0.570 0.006  N05  RDU 20 
RDU N15  N2  N 0 1 Y N N -47.572 -29.155 6.906  -3.585 -1.549 -0.028 N15  RDU 21 
RDU N17  N3  N 0 1 Y N N -45.157 -29.328 6.992  -1.957 -3.422 0.074  N17  RDU 22 
RDU N19  N4  N 0 1 Y N N -44.020 -29.418 4.875  0.275  -2.820 0.086  N19  RDU 23 
RDU O01  O1  O 0 1 N N N -48.267 -29.377 -0.544 4.581  1.404  -2.606 O01  RDU 24 
RDU O22  O2  O 0 1 N N N -45.018 -30.521 -0.026 3.652  0.367  -0.087 O22  RDU 25 
RDU H181 H1  H 0 0 N N N -43.125 -29.475 6.748  -0.399 -4.774 0.154  H181 RDU 26 
RDU H131 H2  H 0 0 N N N -48.442 -29.118 2.549  -0.614 1.707  -0.100 H131 RDU 27 
RDU H121 H3  H 0 0 N N N -50.869 -28.937 2.823  -2.284 3.507  -0.206 H121 RDU 28 
RDU H101 H4  H 0 0 N N N -50.406 -28.959 7.098  -5.438 0.630  -0.175 H101 RDU 29 
RDU H201 H5  H 0 0 N N N -43.574 -30.883 2.943  2.289  -1.646 1.254  H201 RDU 30 
RDU H202 H6  H 0 0 N N N -43.151 -29.630 1.727  1.216  -0.501 2.096  H202 RDU 31 
RDU H022 H7  H 0 0 N N N -47.647 -31.067 0.381  4.279  -0.632 -2.434 H022 RDU 32 
RDU H021 H8  H 0 0 N N N -47.038 -30.802 -1.289 3.060  0.247  -3.388 H021 RDU 33 
RDU H031 H9  H 0 0 N N N -45.850 -28.670 -0.289 2.313  1.398  -1.282 H031 RDU 34 
RDU H042 H10 H 0 0 N N N -46.644 -28.293 1.868  1.150  -0.629 -2.088 H042 RDU 35 
RDU H041 H11 H 0 0 N N N -46.954 -30.035 2.178  2.309  -1.655 -1.210 H041 RDU 36 
RDU H231 H12 H 0 0 N N N -45.686 -32.219 2.556  3.840  -0.462 2.938  H231 RDU 37 
RDU H232 H13 H 0 0 N N N -46.400 -32.294 0.910  4.781  0.907  2.202  H232 RDU 38 
RDU H241 H14 H 0 0 N N N -44.962 -34.159 0.430  1.967  1.011  3.508  H241 RDU 39 
RDU H242 H15 H 0 0 N N N -44.120 -33.956 2.003  3.237  2.310  3.490  H242 RDU 40 
RDU H251 H16 H 0 0 N N N -43.508 -32.504 -0.613 3.015  2.618  1.068  H251 RDU 41 
RDU H252 H17 H 0 0 N N N -42.549 -32.449 0.905  1.344  1.954  1.334  H252 RDU 42 
RDU H151 H18 H 0 0 N N N -47.730 -29.140 7.893  -4.431 -2.023 -0.020 H151 RDU 43 
RDU H011 H19 H 0 0 N N N -49.041 -29.802 -0.894 5.164  1.376  -3.377 H011 RDU 44 
# 
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 
RDU O01 C02  SING N N 1  
RDU C02 C03  SING N N 2  
RDU O22 C03  SING N N 3  
RDU O22 C21  SING N N 4  
RDU C03 C04  SING N N 5  
RDU C25 C21  SING N N 6  
RDU C25 C24  SING N N 7  
RDU C21 C23  SING N N 8  
RDU C21 C20  SING N N 9  
RDU C24 C23  SING N N 10 
RDU C04 N05  SING N N 11 
RDU C20 N05  SING N N 12 
RDU N05 C06  SING N N 13 
RDU C13 C12  DOUB Y N 14 
RDU C13 C08  SING Y N 15 
RDU C12 C11  SING Y N 16 
RDU C06 C07  DOUB Y N 17 
RDU C06 N19  SING Y N 18 
RDU C08 C07  SING Y N 19 
RDU C08 C09  DOUB Y N 20 
RDU C07 C16  SING Y N 21 
RDU N19 C18  DOUB Y N 22 
RDU C11 F14  SING N N 23 
RDU C11 C10  DOUB Y N 24 
RDU C09 C10  SING Y N 25 
RDU C09 N15  SING Y N 26 
RDU C18 N17  SING Y N 27 
RDU C16 N15  SING Y N 28 
RDU C16 N17  DOUB Y N 29 
RDU C18 H181 SING N N 30 
RDU C13 H131 SING N N 31 
RDU C12 H121 SING N N 32 
RDU C10 H101 SING N N 33 
RDU C20 H201 SING N N 34 
RDU C20 H202 SING N N 35 
RDU C02 H022 SING N N 36 
RDU C02 H021 SING N N 37 
RDU C03 H031 SING N N 38 
RDU C04 H042 SING N N 39 
RDU C04 H041 SING N N 40 
RDU C23 H231 SING N N 41 
RDU C23 H232 SING N N 42 
RDU C24 H241 SING N N 43 
RDU C24 H242 SING N N 44 
RDU C25 H251 SING N N 45 
RDU C25 H252 SING N N 46 
RDU N15 H151 SING N N 47 
RDU O01 H011 SING N N 48 
# 
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 
RDU SMILES           ACDLabs              12.01 "Fc1ccc2c3c([NH]c2c1)ncnc3N1CC2(CCC2)OC(C1)CO"                                                                                                                
RDU InChI            InChI                1.06  "InChI=1S/C18H19FN4O2/c19-11-2-3-13-14(6-11)22-16-15(13)17(21-10-20-16)23-7-12(8-24)25-18(9-23)4-1-5-18/h2-3,6,10,12,24H,1,4-5,7-9H2,(H,20,21,22)/t12-/m1/s1" 
RDU InChIKey         InChI                1.06  LYLUBGOVYDDPIC-GFCCVEGCSA-N                                                                                                                                   
RDU SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34"                                                                                                            
RDU SMILES           CACTVS               3.385 "OC[CH]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34"                                                                                                             
RDU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@@H](OC5(C4)CCC5)CO"                                                                                                         
RDU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC5(C4)CCC5)CO"                                                                                                              
# 
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 
RDU "SYSTEMATIC NAME" ACDLabs              12.01 "[(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol"          
RDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(6~{R})-8-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RDU "Create component" 2022-06-22 RCSB 
RDU "Initial release"  2022-07-06 RCSB 
# 
