data_A1AL6
# 
_chem_comp.id                                    A1AL6 
_chem_comp.name                                  "(4M)-1-methyl-4-(4-{[(1R)-2-methyl-1-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 N9 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-11 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        443.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AL6 
_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        7H09 
_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.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 
A1AL6 N1  N1  N 0 1 Y N N N N N 9.014  -6.919  18.594 -0.310 -3.039 0.648  N1  A1AL6 1  
A1AL6 N3  N2  N 0 1 Y N N N N N 5.178  -8.021  19.441 -3.822 -1.022 0.905  N3  A1AL6 2  
A1AL6 C4  C1  C 0 1 Y N N N N N 8.548  -8.148  18.281 -0.414 -1.783 0.223  C4  A1AL6 3  
A1AL6 C5  C2  C 0 1 Y N N N N N 8.165  -6.077  19.207 -1.347 -3.670 1.168  C5  A1AL6 4  
A1AL6 C6  C3  C 0 1 Y N N N N N 6.441  -7.511  19.217 -2.736 -1.855 0.901  C6  A1AL6 5  
A1AL6 C7  C4  C 0 1 Y N N N N N 5.129  -9.318  18.955 -3.479 0.200  0.366  C7  A1AL6 6  
A1AL6 C8  C5  C 0 1 Y N N N N N 3.974  -10.182 19.159 -4.392 1.349  0.207  C8  A1AL6 7  
A1AL6 C10 C6  C 0 1 N N N N N N 1.892  -13.157 18.783 -7.546 3.009  -0.556 C10 A1AL6 8  
A1AL6 C13 C7  C 0 1 Y N N N N N 6.334  -9.628  18.371 -2.169 0.182  0.004  C13 A1AL6 9  
A1AL6 C15 C8  C 0 1 Y N N N N N 10.840 -8.638  15.768 3.054  -0.931 0.114  C15 A1AL6 10 
A1AL6 C17 C9  C 0 1 Y N N N N N 11.229 -7.371  13.773 4.745  -0.506 1.750  C17 A1AL6 11 
A1AL6 C20 C10 C 0 1 N N N N N N 9.829  -10.723 11.675 5.747  2.834  -0.463 C20 A1AL6 12 
A1AL6 C21 C11 C 0 1 N N N N N N 10.132 -9.360  10.909 6.722  2.239  0.521  C21 A1AL6 13 
A1AL6 O   O1  O 0 1 N N N N N N 9.364  -11.706 11.093 6.003  3.885  -1.013 O   A1AL6 14 
A1AL6 O1  O2  O 0 1 N N N N N N 10.840 -8.382  11.681 6.007  1.506  1.520  O1  A1AL6 15 
A1AL6 C18 C12 C 0 1 Y N N N N N 10.773 -8.451  13.049 5.029  0.673  1.080  C18 A1AL6 16 
A1AL6 C16 C13 C 0 1 Y N N N N N 11.266 -7.464  15.153 3.735  -1.319 1.250  C16 A1AL6 17 
A1AL6 N8  N3  N 0 1 N N N N N N 10.005 -10.718 13.012 4.589  2.195  -0.733 N8  A1AL6 18 
A1AL6 C19 C14 C 0 1 Y N N N N N 10.340 -9.595  13.737 4.298  1.003  -0.063 C19 A1AL6 19 
A1AL6 N7  N4  N 0 1 Y N N N N N 10.382 -9.692  15.072 3.346  0.199  -0.504 N7  A1AL6 20 
A1AL6 C3  C15 C 0 1 N N S N N N 10.763 -8.762  17.276 1.963  -1.814 -0.434 C3  A1AL6 21 
A1AL6 C1  C16 C 0 1 N N N N N N 11.715 -9.831  17.864 2.249  -2.124 -1.906 C1  A1AL6 22 
A1AL6 C2  C17 C 0 1 N N N N N N 13.161 -9.602  17.395 3.555  -2.912 -2.017 C2  A1AL6 23 
A1AL6 C   C18 C 0 1 N N N N N N 11.658 -9.845  19.390 1.101  -2.954 -2.484 C   A1AL6 24 
A1AL6 N   N5  N 0 1 N N N N N N 9.390  -9.043  17.690 0.675  -1.127 -0.321 N   A1AL6 25 
A1AL6 C14 C19 C 0 1 Y N N N N N 7.194  -8.489  18.560 -1.658 -1.141 0.340  C14 A1AL6 26 
A1AL6 N2  N6  N 0 1 Y N N N N N 6.890  -6.293  19.574 -2.530 -3.109 1.297  N2  A1AL6 27 
A1AL6 C11 C20 C 0 1 Y N N N N N 3.772  -11.457 18.603 -5.729 1.295  -0.187 C11 A1AL6 28 
A1AL6 C12 C21 C 0 1 N N N N N N 4.550  -12.250 17.713 -6.477 0.118  -0.513 C12 A1AL6 29 
A1AL6 N6  N7  N 0 1 N N N N N N 5.143  -12.904 16.990 -7.070 -0.816 -0.772 N6  A1AL6 30 
A1AL6 N5  N8  N 0 1 Y N N N N N 2.560  -11.888 19.050 -6.189 2.584  -0.201 N5  A1AL6 31 
A1AL6 N4  N9  N 0 1 Y N N N N N 1.950  -10.952 19.845 -5.138 3.424  0.183  N4  A1AL6 32 
A1AL6 C9  C22 C 0 1 Y N N N N N 2.797  -9.924  19.891 -4.078 2.702  0.431  C9  A1AL6 33 
A1AL6 H1  H1  H 0 1 N N N N N N 4.423  -7.535  19.881 -4.702 -1.257 1.237  H1  A1AL6 34 
A1AL6 H10 H2  H 0 1 N N N N N N 8.559  -5.098  19.435 -1.219 -4.690 1.501  H10 A1AL6 35 
A1AL6 H13 H3  H 0 1 N N N N N N 0.921  -13.177 19.300 -8.168 3.023  0.339  H13 A1AL6 36 
A1AL6 H14 H4  H 0 1 N N N N N N 1.733  -13.267 17.700 -7.511 4.009  -0.990 H14 A1AL6 37 
A1AL6 H12 H5  H 0 1 N N N N N N 2.518  -13.985 19.148 -7.967 2.313  -1.281 H12 A1AL6 38 
A1AL6 H15 H6  H 0 1 N N N N N N 6.587  -10.549 17.867 -1.613 0.992  -0.445 H15 A1AL6 39 
A1AL6 H17 H7  H 0 1 N N N N N N 11.551 -6.470  13.273 5.294  -0.785 2.636  H17 A1AL6 40 
A1AL6 H19 H8  H 0 1 N N N N N N 10.734 -9.594  10.018 7.403  1.568  -0.004 H19 A1AL6 41 
A1AL6 H20 H9  H 0 1 N N N N N N 9.172  -8.921  10.598 7.293  3.037  0.995  H20 A1AL6 42 
A1AL6 H16 H10 H 0 1 N N N N N N 11.622 -6.635  15.747 3.486  -2.246 1.746  H16 A1AL6 43 
A1AL6 H18 H11 H 0 1 N N N N N N 9.885  -11.579 13.506 3.967  2.558  -1.382 H18 A1AL6 44 
A1AL6 H   H12 H 0 1 N N N N N N 11.059 -7.793  17.704 1.930  -2.745 0.133  H   A1AL6 45 
A1AL6 H5  H13 H 0 1 N N N N N N 11.388 -10.816 17.498 2.339  -1.191 -2.462 H5  A1AL6 46 
A1AL6 H7  H14 H 0 1 N N N N N N 13.193 -9.593  16.296 3.493  -3.807 -1.398 H7  A1AL6 47 
A1AL6 H6  H15 H 0 1 N N N N N N 13.523 -8.637  17.780 3.718  -3.199 -3.056 H6  A1AL6 48 
A1AL6 H8  H16 H 0 1 N N N N N N 13.802 -10.412 17.774 4.384  -2.292 -1.676 H8  A1AL6 49 
A1AL6 H3  H17 H 0 1 N N N N N N 10.621 -10.009 19.717 0.170  -2.392 -2.405 H3  A1AL6 50 
A1AL6 H4  H18 H 0 1 N N N N N N 12.296 -10.655 19.773 1.304  -3.174 -3.532 H4  A1AL6 51 
A1AL6 H2  H19 H 0 1 N N N N N N 12.017 -8.881  19.779 1.011  -3.887 -1.927 H2  A1AL6 52 
A1AL6 H9  H20 H 0 1 N N N N N N 8.919  -9.343  16.861 0.585  -0.211 -0.627 H9  A1AL6 53 
A1AL6 H11 H21 H 0 1 N N N N N N 2.605  -9.005  20.424 -3.119 3.081  0.751  H11 A1AL6 54 
# 
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 
A1AL6 C   C1  SING N N 1  
A1AL6 C2  C1  SING N N 2  
A1AL6 C1  C3  SING N N 3  
A1AL6 N   C3  SING N N 4  
A1AL6 C4  N   SING N N 5  
A1AL6 C4  N1  DOUB Y N 6  
A1AL6 N1  C5  SING Y N 7  
A1AL6 C5  N2  DOUB Y N 8  
A1AL6 N2  C6  SING Y N 9  
A1AL6 C6  N3  SING Y N 10 
A1AL6 N3  C7  SING Y N 11 
A1AL6 C8  C7  SING N N 12 
A1AL6 C8  C9  SING Y N 13 
A1AL6 C9  N4  DOUB Y N 14 
A1AL6 N4  N5  SING Y N 15 
A1AL6 C10 N5  SING N N 16 
A1AL6 N5  C11 SING Y N 17 
A1AL6 C11 C8  DOUB Y N 18 
A1AL6 C12 C11 SING N N 19 
A1AL6 N6  C12 TRIP N N 20 
A1AL6 C7  C13 DOUB Y N 21 
A1AL6 C13 C14 SING Y N 22 
A1AL6 C14 C4  SING Y N 23 
A1AL6 C6  C14 DOUB Y N 24 
A1AL6 C3  C15 SING N N 25 
A1AL6 C15 C16 DOUB Y N 26 
A1AL6 C16 C17 SING Y N 27 
A1AL6 C17 C18 DOUB Y N 28 
A1AL6 C18 C19 SING Y N 29 
A1AL6 N7  C19 DOUB Y N 30 
A1AL6 C15 N7  SING Y N 31 
A1AL6 C19 N8  SING N N 32 
A1AL6 N8  C20 SING N N 33 
A1AL6 C20 O   DOUB N N 34 
A1AL6 C21 C20 SING N N 35 
A1AL6 O1  C21 SING N N 36 
A1AL6 C18 O1  SING N N 37 
A1AL6 N3  H1  SING N N 38 
A1AL6 C5  H10 SING N N 39 
A1AL6 C10 H13 SING N N 40 
A1AL6 C10 H14 SING N N 41 
A1AL6 C10 H12 SING N N 42 
A1AL6 C13 H15 SING N N 43 
A1AL6 C17 H17 SING N N 44 
A1AL6 C21 H19 SING N N 45 
A1AL6 C21 H20 SING N N 46 
A1AL6 C16 H16 SING N N 47 
A1AL6 N8  H18 SING N N 48 
A1AL6 C3  H   SING N N 49 
A1AL6 C1  H5  SING N N 50 
A1AL6 C2  H7  SING N N 51 
A1AL6 C2  H6  SING N N 52 
A1AL6 C2  H8  SING N N 53 
A1AL6 C   H3  SING N N 54 
A1AL6 C   H4  SING N N 55 
A1AL6 C   H2  SING N N 56 
A1AL6 N   H9  SING N N 57 
A1AL6 C9  H11 SING N N 58 
# 
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 
A1AL6 SMILES           ACDLabs              12.01 "N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2n1)C(C)C"                                                                                                                                       
A1AL6 InChI            InChI                1.06  "InChI=1S/C22H21N9O2/c1-11(2)19(14-4-5-17-22(27-14)29-18(32)9-33-17)30-21-12-6-15(28-20(12)24-10-25-21)13-8-26-31(3)16(13)7-23/h4-6,8,10-11,19H,9H2,1-3H3,(H,27,29,32)(H2,24,25,28,30)/t19-/m0/s1" 
A1AL6 InChIKey         InChI                1.06  PDMCJXOQSPIIAD-IBGZPJMESA-N                                                                                                                                                                        
A1AL6 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5n4"                                                                                                                                   
A1AL6 SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5n4"                                                                                                                                    
A1AL6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(n1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C"                                                                                                                                
A1AL6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(n1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C"                                                                                                                                     
# 
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 
A1AL6 "SYSTEMATIC NAME" ACDLabs              12.01 "(4M)-1-methyl-4-(4-{[(1R)-2-methyl-1-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile" 
A1AL6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-4-[4-[[(1~{S})-2-methyl-1-(3-oxidanylidene-4~{H}-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-3-carbonitrile"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AL6 "Create component" 2024-04-11 RCSB 
A1AL6 "Initial release"  2024-05-15 RCSB 
# 
