data_RT5
# 
_chem_comp.id                                    RT5 
_chem_comp.name                                  "(8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 F2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-23 
_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                        373.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RT5 
_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        5SSO 
_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 
RT5 C1  C1  C 0 1 Y N N -49.593 -28.906 0.827  -0.881 3.448  -0.065 C1  RT5 1  
RT5 C2  C2  C 0 1 Y N N -49.845 -28.739 3.065  -2.598 1.904  -0.057 C2  RT5 2  
RT5 C3  C3  C 0 1 Y N N -48.443 -28.882 3.281  -1.641 0.878  0.002  C3  RT5 3  
RT5 O1  O1  O 0 1 N N N -43.843 -33.064 2.860  2.654  -1.988 -1.997 O1  RT5 4  
RT5 O2  O2  O 0 1 N N N -42.972 -31.237 3.620  4.695  -1.801 -1.172 O2  RT5 5  
RT5 C10 C4  C 0 1 Y N N -47.640 -29.030 2.106  -0.283 1.219  0.026  C10 RT5 6  
RT5 C11 C5  C 0 1 N N N -45.473 -29.161 0.882  1.571  0.431  1.267  C11 RT5 7  
RT5 C12 C6  C 0 1 N N N -44.605 -30.419 0.993  2.847  -0.336 0.881  C12 RT5 8  
RT5 C13 C7  C 0 1 N N S -44.966 -31.083 2.339  2.990  -0.101 -0.628 C13 RT5 9  
RT5 C14 C8  C 0 1 N N N -45.567 -29.934 3.138  1.577  0.300  -1.100 C14 RT5 10 
RT5 C15 C9  C 0 1 N N N -43.817 -31.853 2.996  3.434  -1.366 -1.316 C15 RT5 11 
RT5 C16 C10 C 0 1 N N N -43.080 -30.316 0.676  2.920  -1.786 1.345  C16 RT5 12 
RT5 C17 C11 C 0 1 N N N -43.187 -31.651 -0.066 3.669  -1.258 2.583  C17 RT5 13 
RT5 C18 C12 C 0 1 N N N -44.679 -31.391 -0.225 4.082  -0.046 1.727  C18 RT5 14 
RT5 C4  C13 C 0 1 Y N N -48.250 -28.812 4.717  -2.386 -0.390 0.026  C4  RT5 15 
RT5 C5  C14 C 0 1 Y N N -49.533 -28.645 5.283  -3.747 -0.048 -0.021 C5  RT5 16 
RT5 C6  C15 C 0 1 Y N N -49.710 -28.546 6.659  -4.704 -1.057 -0.012 C6  RT5 17 
RT5 C7  C16 C 0 1 Y N N -48.597 -28.606 7.455  -4.313 -2.380 0.043  C7  RT5 18 
RT5 C8  C17 C 0 1 Y N N -47.321 -28.764 6.938  -2.967 -2.716 0.089  C8  RT5 19 
RT5 C9  C18 C 0 1 Y N N -47.143 -28.856 5.575  -2.005 -1.729 0.081  C9  RT5 20 
RT5 F1  F1  F 0 1 N N N -48.744 -28.510 8.807  -5.248 -3.355 0.051  F1  RT5 21 
RT5 F2  F2  F 0 1 N N N -45.916 -32.006 2.085  3.900  0.932  -0.876 F2  RT5 22 
RT5 N1  N1  N 0 1 N N N -50.129 -28.919 -0.411 -0.487 4.775  -0.106 N1  RT5 23 
RT5 N2  N2  N 0 1 Y N N -50.437 -28.749 1.862  -2.174 3.167  -0.089 N2  RT5 24 
RT5 N3  N3  N 0 1 Y N N -50.475 -28.598 4.267  -3.847 1.333  -0.070 N3  RT5 25 
RT5 N4  N4  N 0 1 N N N -46.311 -29.260 2.082  0.690  0.238  0.084  N4  RT5 26 
RT5 N5  N5  N 0 1 Y N N -48.243 -29.061 0.911  0.050  2.507  -0.009 N5  RT5 27 
RT5 H17 H1  H 0 1 N N N -42.339 -31.846 3.983  4.933  -2.618 -1.633 H17 RT5 28 
RT5 H8  H2  H 0 1 N N N -44.858 -28.249 0.898  1.118  -0.002 2.159  H8  RT5 29 
RT5 H7  H3  H 0 1 N N N -46.083 -29.176 -0.033 1.788  1.488  1.418  H7  RT5 30 
RT5 H9  H4  H 0 1 N N N -44.790 -29.285 3.569  1.592  1.314  -1.499 H9  RT5 31 
RT5 H10 H5  H 0 1 N N N -46.229 -30.295 3.939  1.230  -0.395 -1.864 H10 RT5 32 
RT5 H12 H6  H 0 1 N N N -42.428 -30.339 1.562  1.948  -2.222 1.575  H12 RT5 33 
RT5 H11 H7  H 0 1 N N N -42.804 -29.462 0.040  3.528  -2.422 0.702  H11 RT5 34 
RT5 H13 H8  H 0 1 N N N -42.941 -32.532 0.544  3.011  -1.002 3.414  H13 RT5 35 
RT5 H14 H9  H 0 1 N N N -42.628 -31.692 -1.013 4.507  -1.885 2.886  H14 RT5 36 
RT5 H16 H10 H 0 1 N N N -44.957 -30.909 -1.174 5.021  -0.187 1.193  H16 RT5 37 
RT5 H15 H11 H 0 1 N N N -45.314 -32.275 -0.063 4.034  0.903  2.261  H15 RT5 38 
RT5 H4  H12 H 0 1 N N N -50.694 -28.426 7.087  -5.753 -0.805 -0.047 H4  RT5 39 
RT5 H5  H13 H 0 1 N N N -46.470 -28.815 7.601  -2.672 -3.754 0.132  H5  RT5 40 
RT5 H6  H14 H 0 1 N N N -46.149 -28.962 5.167  -0.959 -1.993 0.117  H6  RT5 41 
RT5 H2  H15 H 0 1 N N N -49.404 -29.047 -1.087 0.456  5.001  -0.093 H2  RT5 42 
RT5 H1  H16 H 0 1 N N N -50.787 -29.669 -0.482 -1.153 5.478  -0.147 H1  RT5 43 
RT5 H3  H17 H 0 1 N N N -51.460 -28.480 4.395  -4.681 1.827  -0.108 H3  RT5 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 
RT5 N1  C1  SING N N 1  
RT5 C18 C17 SING N N 2  
RT5 C18 C12 SING N N 3  
RT5 C17 C16 SING N N 4  
RT5 C16 C12 SING N N 5  
RT5 C1  N5  DOUB Y N 6  
RT5 C1  N2  SING Y N 7  
RT5 C11 C12 SING N N 8  
RT5 C11 N4  SING N N 9  
RT5 N5  C10 SING Y N 10 
RT5 C12 C13 SING N N 11 
RT5 N2  C2  DOUB Y N 12 
RT5 N4  C10 SING N N 13 
RT5 N4  C14 SING N N 14 
RT5 F2  C13 SING N N 15 
RT5 C10 C3  DOUB Y N 16 
RT5 C13 C15 SING N N 17 
RT5 C13 C14 SING N N 18 
RT5 O1  C15 DOUB N N 19 
RT5 C15 O2  SING N N 20 
RT5 C2  C3  SING Y N 21 
RT5 C2  N3  SING Y N 22 
RT5 C3  C4  SING Y N 23 
RT5 N3  C5  SING Y N 24 
RT5 C4  C5  DOUB Y N 25 
RT5 C4  C9  SING Y N 26 
RT5 C5  C6  SING Y N 27 
RT5 C9  C8  DOUB Y N 28 
RT5 C6  C7  DOUB Y N 29 
RT5 C8  C7  SING Y N 30 
RT5 C7  F1  SING N N 31 
RT5 O2  H17 SING N N 32 
RT5 C11 H8  SING N N 33 
RT5 C11 H7  SING N N 34 
RT5 C14 H9  SING N N 35 
RT5 C14 H10 SING N N 36 
RT5 C16 H12 SING N N 37 
RT5 C16 H11 SING N N 38 
RT5 C17 H13 SING N N 39 
RT5 C17 H14 SING N N 40 
RT5 C18 H16 SING N N 41 
RT5 C18 H15 SING N N 42 
RT5 C6  H4  SING N N 43 
RT5 C8  H5  SING N N 44 
RT5 C9  H6  SING N N 45 
RT5 N1  H2  SING N N 46 
RT5 N1  H1  SING N N 47 
RT5 N3  H3  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 
RT5 SMILES           ACDLabs              12.01 "O=C(O)C1(F)CN(CC21CCC2)c1nc(N)nc2[NH]c3cc(F)ccc3c12"                                                                                                                   
RT5 InChI            InChI                1.06  "InChI=1S/C18H17F2N5O2/c19-9-2-3-10-11(6-9)22-13-12(10)14(24-16(21)23-13)25-7-17(4-1-5-17)18(20,8-25)15(26)27/h2-3,6H,1,4-5,7-8H2,(H,26,27)(H3,21,22,23,24)/t18-/m0/s1" 
RT5 InChIKey         InChI                1.06  CDBGIGRGQZLBAF-SFHVURJKSA-N                                                                                                                                             
RT5 SMILES_CANONICAL CACTVS               3.385 "Nc1nc2[nH]c3cc(F)ccc3c2c(n1)N4CC5(CCC5)[C@](F)(C4)C(O)=O"                                                                                                              
RT5 SMILES           CACTVS               3.385 "Nc1nc2[nH]c3cc(F)ccc3c2c(n1)N4CC5(CCC5)[C](F)(C4)C(O)=O"                                                                                                               
RT5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]c3c2c(nc(n3)N)N4C[C@@](C5(C4)CCC5)(C(=O)O)F"                                                                                                           
RT5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]c3c2c(nc(n3)N)N4CC5(CCC5)C(C4)(C(=O)O)F"                                                                                                               
# 
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 
RT5 "SYSTEMATIC NAME" ACDLabs              12.01 "(8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid"              
RT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(8~{S})-6-(2-azanyl-7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-8-fluoranyl-6-azaspiro[3.4]octane-8-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RT5 "Create component" 2022-06-23 RCSB 
RT5 "Initial release"  2022-07-06 RCSB 
# 
