data_RBO
# 
_chem_comp.id                                    RBO 
_chem_comp.name                                  "[(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N4 O3" 
_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                        312.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RBO 
_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        5SRN 
_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 
RBO C18  C1  C 0 1 Y N N -44.220 -29.259 6.212  -1.861 -3.233 0.375  C18  RBO 1  
RBO C16  C2  C 0 1 Y N N -46.527 -29.188 6.248  -3.116 -1.303 0.445  C16  RBO 2  
RBO C14  C3  C 0 1 Y N N -48.880 -28.820 3.475  -1.712 2.019  -0.307 C14  RBO 3  
RBO C13  C4  C 0 1 Y N N -50.261 -28.785 3.581  -2.392 3.217  -0.291 C13  RBO 4  
RBO C12  C5  C 0 1 Y N N -50.866 -28.900 4.819  -3.741 3.250  0.026  C12  RBO 5  
RBO C11  C6  C 0 1 Y N N -50.073 -29.043 5.941  -4.419 2.088  0.327  C11  RBO 6  
RBO C10  C7  C 0 1 Y N N -48.676 -29.074 5.827  -3.750 0.868  0.316  C10  RBO 7  
RBO C20  C8  C 0 1 N N N -46.162 -29.122 1.840  0.848  -1.035 -1.821 C20  RBO 8  
RBO C02  C9  C 0 1 N N N -43.325 -32.388 2.125  4.953  0.729  0.756  C02  RBO 9  
RBO C03  C10 C 0 1 N N N -44.334 -31.517 1.382  3.787  -0.162 1.100  C03  RBO 10 
RBO C04  C11 C 0 1 N N R -43.835 -30.115 1.037  2.659  0.063  0.091  C04  RBO 11 
RBO C05  C12 C 0 1 N N N -43.814 -29.242 2.292  1.429  -0.747 0.510  C05  RBO 12 
RBO C07  C13 C 0 1 Y N N -45.348 -29.019 4.193  -0.774 -1.263 -0.132 C07  RBO 13 
RBO C08  C14 C 0 1 Y N N -46.611 -29.039 4.864  -1.976 -0.575 0.070  C08  RBO 14 
RBO C09  C15 C 0 1 Y N N -48.040 -28.965 4.601  -2.384 0.836  -0.005 C09  RBO 15 
RBO C21  C16 C 0 1 N N N -45.756 -28.816 0.407  2.083  -0.222 -2.217 C21  RBO 16 
RBO N06  N1  N 0 1 N N N -45.112 -28.863 2.754  0.375  -0.588 -0.502 N06  RBO 17 
RBO N15  N2  N 0 1 Y N N -47.749 -29.204 6.770  -4.161 -0.425 0.594  N15  RBO 18 
RBO N17  N3  N 0 1 Y N N -45.347 -29.294 6.877  -3.009 -2.624 0.584  N17  RBO 19 
RBO N19  N4  N 0 1 Y N N -44.234 -29.113 4.910  -0.766 -2.585 0.026  N19  RBO 20 
RBO O01  O1  O 0 1 N N N -43.274 -33.621 1.880  4.888  1.467  -0.198 O01  RBO 21 
RBO O22  O2  O 0 1 N N N -44.632 -29.577 -0.019 3.085  -0.363 -1.206 O22  RBO 22 
RBO O23  O3  O 0 1 N N N -42.557 -31.889 2.988  6.064  0.701  1.509  O23  RBO 23 
RBO H181 H1  H 0 0 N N N -43.280 -29.350 6.736  -1.813 -4.305 0.497  H181 RBO 24 
RBO H141 H2  H 0 0 N N N -48.430 -28.733 2.497  -0.661 1.996  -0.554 H141 RBO 25 
RBO H131 H3  H 0 0 N N N -50.866 -28.668 2.694  -1.872 4.134  -0.526 H131 RBO 26 
RBO H121 H4  H 0 0 N N N -51.942 -28.878 4.907  -4.266 4.194  0.037  H121 RBO 27 
RBO H111 H5  H 0 0 N N N -50.533 -29.132 6.914  -5.470 2.124  0.573  H111 RBO 28 
RBO H201 H6  H 0 0 N N N -47.027 -28.496 2.106  0.061  -0.884 -2.559 H201 RBO 29 
RBO H202 H7  H 0 0 N N N -46.442 -30.183 1.911  1.107  -2.093 -1.775 H202 RBO 30 
RBO H031 H8  H 0 0 N N N -45.230 -31.416 2.013  4.103  -1.204 1.064  H031 RBO 31 
RBO H032 H9  H 0 0 N N N -44.601 -32.026 0.444  3.431  0.076  2.102  H032 RBO 32 
RBO H041 H10 H 0 0 N N N -42.798 -30.211 0.684  2.404  1.123  0.061  H041 RBO 33 
RBO H051 H11 H 0 0 N N N -43.310 -29.801 3.094  1.698  -1.800 0.594  H051 RBO 34 
RBO H052 H12 H 0 0 N N N -43.245 -28.328 2.069  1.066  -0.386 1.473  H052 RBO 35 
RBO H212 H13 H 0 0 N N N -45.506 -27.747 0.332  2.471  -0.589 -3.167 H212 RBO 36 
RBO H211 H14 H 0 0 N N N -46.605 -29.041 -0.255 1.811  0.829  -2.315 H211 RBO 37 
RBO H151 H15 H 0 0 N N N -47.945 -29.301 7.746  -5.063 -0.675 0.850  H151 RBO 38 
RBO H1   H16 H 0 1 N N N -42.008 -32.571 3.357  6.785  1.290  1.249  H1   RBO 39 
# 
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 
RBO O22 C21  SING N N 1  
RBO O22 C04  SING N N 2  
RBO C21 C20  SING N N 3  
RBO C04 C03  SING N N 4  
RBO C04 C05  SING N N 5  
RBO C03 C02  SING N N 6  
RBO C20 N06  SING N N 7  
RBO O01 C02  DOUB N N 8  
RBO C02 O23  SING N N 9  
RBO C05 N06  SING N N 10 
RBO N06 C07  SING N N 11 
RBO C14 C13  DOUB Y N 12 
RBO C14 C09  SING Y N 13 
RBO C13 C12  SING Y N 14 
RBO C07 C08  DOUB Y N 15 
RBO C07 N19  SING Y N 16 
RBO C09 C08  SING Y N 17 
RBO C09 C10  DOUB Y N 18 
RBO C12 C11  DOUB Y N 19 
RBO C08 C16  SING Y N 20 
RBO N19 C18  DOUB Y N 21 
RBO C10 C11  SING Y N 22 
RBO C10 N15  SING Y N 23 
RBO C18 N17  SING Y N 24 
RBO C16 N15  SING Y N 25 
RBO C16 N17  DOUB Y N 26 
RBO C18 H181 SING N N 27 
RBO C14 H141 SING N N 28 
RBO C13 H131 SING N N 29 
RBO C12 H121 SING N N 30 
RBO C11 H111 SING N N 31 
RBO C20 H201 SING N N 32 
RBO C20 H202 SING N N 33 
RBO C03 H031 SING N N 34 
RBO C03 H032 SING N N 35 
RBO C04 H041 SING N N 36 
RBO C05 H051 SING N N 37 
RBO C05 H052 SING N N 38 
RBO C21 H212 SING N N 39 
RBO C21 H211 SING N N 40 
RBO N15 H151 SING N N 41 
RBO O23 H1   SING N N 42 
# 
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 
RBO SMILES           ACDLabs              12.01 "O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3ccccc3c12"                                                                                                        
RBO InChI            InChI                1.06  "InChI=1S/C16H16N4O3/c21-13(22)7-10-8-20(5-6-23-10)16-14-11-3-1-2-4-12(11)19-15(14)17-9-18-16/h1-4,9-10H,5-8H2,(H,21,22)(H,17,18,19)/t10-/m1/s1" 
RBO InChIKey         InChI                1.06  XWEGCZDYAZUMMD-SNVBAGLBSA-N                                                                                                                      
RBO SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23"                                                                                                   
RBO SMILES           CACTVS               3.385 "OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23"                                                                                                     
RBO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3c([nH]2)ncnc3N4CCO[C@@H](C4)CC(=O)O"                                                                                               
RBO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3c([nH]2)ncnc3N4CCOC(C4)CC(=O)O"                                                                                                    
# 
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 
RBO "SYSTEMATIC NAME" ACDLabs              12.01 "[(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid"           
RBO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2~{R})-4-(9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]ethanoic 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 
RBO "Create component" 2022-06-22 RCSB 
RBO "Initial release"  2022-07-06 RCSB 
# 
