data_A1EMR
# 
_chem_comp.id                                    A1EMR 
_chem_comp.name                                  "6-fluoranyl-8-(methylamino)-N-(pyrimidin-5-ylmethyl)-9H-pyrido[2,3-b]indole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 F N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-07 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        350.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMR 
_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        9M3O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EMR C10 C1  C 0 1 N N N N N N 8.467  8.096  -17.270 -4.462 -1.326 -0.003 C10 A1EMR 1  
A1EMR C11 C2  C 0 1 Y N N N N N 9.603  7.169  -16.906 -5.655 -0.405 0.001  C11 A1EMR 2  
A1EMR C16 C3  C 0 1 Y N N N N N 9.357  5.861  -16.528 -6.219 0.031  -1.188 C16 A1EMR 3  
A1EMR C18 C4  C 0 1 Y N N N N N 5.670  7.515  -14.062 -0.850 1.052  -0.005 C18 A1EMR 4  
A1EMR C20 C5  C 0 1 Y N N N N N 4.341  8.319  -12.422 1.456  1.230  -0.002 C20 A1EMR 5  
A1EMR C22 C6  C 0 1 Y N N N N N 3.264  9.542  -10.888 3.682  0.792  0.001  C22 A1EMR 6  
A1EMR C23 C7  C 0 1 Y N N N N N 2.418  10.008 -9.875  5.078  0.840  0.002  C23 A1EMR 7  
A1EMR C25 C8  C 0 1 N N N N N N 0.963  9.392  -7.978  7.200  2.125  0.001  C25 A1EMR 8  
A1EMR C26 C9  C 0 1 Y N N N N N 2.505  11.339 -9.471  5.811  -0.335 0.004  C26 A1EMR 9  
A1EMR C12 C10 C 0 1 Y N N N N N 10.887 7.400  -17.366 -6.218 0.021  1.194  C12 A1EMR 10 
A1EMR C14 C11 C 0 1 Y N N N N N 11.462 5.242  -17.050 -7.772 1.228  0.009  C14 A1EMR 11 
A1EMR C2  C12 C 0 1 Y N N N N N 3.399  12.164 -10.115 5.168  -1.564 0.005  C2  A1EMR 12 
A1EMR C3  C13 C 0 1 Y N N N N N 4.234  11.745 -11.123 3.789  -1.628 0.004  C3  A1EMR 13 
A1EMR C4  C14 C 0 1 Y N N N N N 4.171  10.411 -11.519 3.039  -0.452 0.002  C4  A1EMR 14 
A1EMR C5  C15 C 0 1 Y N N N N N 4.870  9.614  -12.510 1.593  -0.170 0.000  C5  A1EMR 15 
A1EMR C6  C16 C 0 1 Y N N N N N 5.864  9.822  -13.457 0.459  -0.973 -0.011 C6  A1EMR 16 
A1EMR C7  C17 C 0 1 Y N N N N N 6.271  8.755  -14.257 -0.792 -0.346 -0.008 C7  A1EMR 17 
A1EMR C8  C18 C 0 1 N N N N N N 7.354  8.947  -15.271 -2.032 -1.146 -0.007 C8  A1EMR 18 
A1EMR F1  F1  F 0 1 N N N N N N 3.464  13.465 -9.730  5.895  -2.703 0.007  F1  A1EMR 19 
A1EMR N13 N1  N 0 1 Y N N N N N 11.832 6.458  -17.446 -7.265 0.829  1.158  N13 A1EMR 20 
A1EMR N15 N2  N 0 1 Y N N N N N 10.267 4.884  -16.589 -7.266 0.839  -1.144 N15 A1EMR 21 
A1EMR N19 N3  N 0 1 Y N N N N N 4.710  7.266  -13.160 0.244  1.779  -0.004 N19 A1EMR 22 
A1EMR N21 N4  N 0 1 Y N N N N N 3.376  8.285  -11.448 2.714  1.785  -0.002 N21 A1EMR 23 
A1EMR N24 N5  N 0 1 N N N N N N 1.561  9.130  -9.270  5.736  2.075  0.000  N24 A1EMR 24 
A1EMR N9  N6  N 0 1 N N N N N N 7.385  8.091  -16.295 -3.232 -0.531 -0.004 N9  A1EMR 25 
A1EMR O17 O1  O 0 1 N N N N N N 8.190  9.834  -15.135 -1.972 -2.361 -0.010 O17 A1EMR 26 
A1EMR H1  H1  H 0 1 N N N N N N 8.863  9.119  -17.347 -4.487 -1.957 0.885  H1  A1EMR 27 
A1EMR H2  H2  H 0 1 N N N N N N 8.061  7.785  -18.244 -4.490 -1.953 -0.895 H2  A1EMR 28 
A1EMR H3  H3  H 0 1 N N N N N N 8.371  5.615  -16.162 -5.809 -0.284 -2.136 H3  A1EMR 29 
A1EMR H4  H4  H 0 1 N N N N N N 6.001  6.695  -14.682 -1.812 1.543  -0.007 H4  A1EMR 30 
A1EMR H5  H5  H 0 1 N N N N N N 0.314  8.550  -7.696  7.581  1.623  -0.888 H5  A1EMR 31 
A1EMR H6  H6  H 0 1 N N N N N N 1.756  9.512  -7.225  7.528  3.165  -0.001 H6  A1EMR 32 
A1EMR H7  H7  H 0 1 N N N N N N 0.365  10.314 -8.031  7.580  1.626  0.892  H7  A1EMR 33 
A1EMR H8  H8  H 0 1 N N N N N N 1.885  11.715 -8.671  6.890  -0.294 0.004  H8  A1EMR 34 
A1EMR H9  H9  H 0 1 N N N N N N 11.141 8.402  -17.679 -5.808 -0.302 2.139  H9  A1EMR 35 
A1EMR H10 H10 H 0 1 N N N N N N 12.210 4.465  -17.109 -8.627 1.887  0.012  H10 A1EMR 36 
A1EMR H11 H11 H 0 1 N N N N N N 4.921  12.432 -11.595 3.292  -2.586 0.005  H11 A1EMR 37 
A1EMR H12 H12 H 0 1 N N N N N N 6.315  10.796 -13.572 0.540  -2.050 -0.010 H12 A1EMR 38 
A1EMR H13 H13 H 0 1 N N N N N N 2.841  7.482  -11.186 2.898  2.737  -0.003 H13 A1EMR 39 
A1EMR H14 H14 H 0 1 N N N N N N 0.801  9.001  -9.907  5.222  2.898  -0.001 H14 A1EMR 40 
A1EMR H15 H15 H 0 1 N N N N N N 6.644  7.427  -16.396 -3.280 0.437  -0.002 H15 A1EMR 41 
# 
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 
A1EMR N13 C12 DOUB Y N 1  
A1EMR N13 C14 SING Y N 2  
A1EMR C12 C11 SING Y N 3  
A1EMR C10 C11 SING N N 4  
A1EMR C10 N9  SING N N 5  
A1EMR C14 N15 DOUB Y N 6  
A1EMR C11 C16 DOUB Y N 7  
A1EMR N15 C16 SING Y N 8  
A1EMR N9  C8  SING N N 9  
A1EMR C8  O17 DOUB N N 10 
A1EMR C8  C7  SING N N 11 
A1EMR C7  C18 DOUB Y N 12 
A1EMR C7  C6  SING Y N 13 
A1EMR C18 N19 SING Y N 14 
A1EMR C6  C5  DOUB Y N 15 
A1EMR N19 C20 DOUB Y N 16 
A1EMR C5  C20 SING Y N 17 
A1EMR C5  C4  SING Y N 18 
A1EMR C20 N21 SING Y N 19 
A1EMR C4  C3  DOUB Y N 20 
A1EMR C4  C22 SING Y N 21 
A1EMR N21 C22 SING Y N 22 
A1EMR C3  C2  SING Y N 23 
A1EMR C22 C23 DOUB Y N 24 
A1EMR C2  F1  SING N N 25 
A1EMR C2  C26 DOUB Y N 26 
A1EMR C23 C26 SING Y N 27 
A1EMR C23 N24 SING N N 28 
A1EMR N24 C25 SING N N 29 
A1EMR C10 H1  SING N N 30 
A1EMR C10 H2  SING N N 31 
A1EMR C16 H3  SING N N 32 
A1EMR C18 H4  SING N N 33 
A1EMR C25 H5  SING N N 34 
A1EMR C25 H6  SING N N 35 
A1EMR C25 H7  SING N N 36 
A1EMR C26 H8  SING N N 37 
A1EMR C12 H9  SING N N 38 
A1EMR C14 H10 SING N N 39 
A1EMR C3  H11 SING N N 40 
A1EMR C6  H12 SING N N 41 
A1EMR N21 H13 SING N N 42 
A1EMR N24 H14 SING N N 43 
A1EMR N9  H15 SING N N 44 
# 
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 
A1EMR InChI            InChI                1.06  "InChI=1S/C18H15FN6O/c1-20-15-4-12(19)3-13-14-2-11(8-23-17(14)25-16(13)15)18(26)24-7-10-5-21-9-22-6-10/h2-6,8-9,20H,7H2,1H3,(H,23,25)(H,24,26)" 
A1EMR InChIKey         InChI                1.06  UUTSYXMIEHJQPN-UHFFFAOYSA-N                                                                                                                     
A1EMR SMILES_CANONICAL CACTVS               3.385 "CNc1cc(F)cc2c1[nH]c3ncc(cc23)C(=O)NCc4cncnc4"                                                                                                  
A1EMR SMILES           CACTVS               3.385 "CNc1cc(F)cc2c1[nH]c3ncc(cc23)C(=O)NCc4cncnc4"                                                                                                  
A1EMR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1cc(cc2c1[nH]c3c2cc(cn3)C(=O)NCc4cncnc4)F"                                                                                                  
A1EMR SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1cc(cc2c1[nH]c3c2cc(cn3)C(=O)NCc4cncnc4)F"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EMR 
_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        "6-fluoranyl-8-(methylamino)-~{N}-(pyrimidin-5-ylmethyl)-9~{H}-pyrido[2,3-b]indole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EMR "Create component" 2025-03-07 PDBC 
A1EMR "Initial release"  2025-04-02 RCSB 
# 
