data_A1ANQ
# 
_chem_comp.id                                    A1ANQ 
_chem_comp.name                                  "(4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-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                               "C23 H22 N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-16 
_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                        442.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANQ 
_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        7H0X 
_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 
A1ANQ N1  N1  N 0 1 Y N N N N N -10.325 -6.444  18.761 -0.305 -2.773 0.806  N1  A1ANQ 1  
A1ANQ N3  N2  N 0 1 Y N N N N N -14.132 -7.601  19.579 -3.933 -0.968 1.021  N3  A1ANQ 2  
A1ANQ C4  C1  C 0 1 Y N N N N N -10.765 -7.678  18.428 -0.492 -1.548 0.325  C4  A1ANQ 3  
A1ANQ C5  C2  C 0 1 Y N N N N N -11.207 -5.605  19.321 -1.294 -3.443 1.370  C5  A1ANQ 4  
A1ANQ C6  C3  C 0 1 Y N N N N N -12.895 -7.061  19.318 -2.797 -1.731 1.040  C6  A1ANQ 5  
A1ANQ C7  C4  C 0 1 Y N N N N N -14.139 -8.915  19.133 -3.673 0.246  0.421  C7  A1ANQ 6  
A1ANQ C8  C5  C 0 1 Y N N N N N -15.274 -9.813  19.328 -4.658 1.327  0.223  C8  A1ANQ 7  
A1ANQ C10 C6  C 0 1 N N N N N N -17.455 -12.673 18.760 -7.919 2.752  -0.569 C10 A1ANQ 8  
A1ANQ C13 C7  C 0 1 Y N N N N N -12.934 -9.200  18.538 -2.369 0.293  0.042  C13 A1ANQ 9  
A1ANQ C15 C8  C 0 1 Y N N N N N -8.538  -8.467  15.777 2.920  -0.380 -0.449 C15 A1ANQ 10 
A1ANQ C17 C9  C 0 1 Y N N N N N -9.067  -9.964  13.954 3.639  1.746  -1.293 C17 A1ANQ 11 
A1ANQ C20 C10 C 0 1 Y N N N N N -8.071  -7.503  14.866 4.118  -0.525 0.228  C20 A1ANQ 12 
A1ANQ C21 C11 C 0 1 N N N N N N -7.783  -7.092  11.193 7.077  1.434  0.984  C21 A1ANQ 13 
A1ANQ C22 C12 C 0 1 N N N N N N -8.687  -8.297  10.844 6.602  2.770  0.471  C22 A1ANQ 14 
A1ANQ O   O1  O 0 1 N N N N N N -7.321  -6.310  10.336 8.151  1.342  1.539  O   A1ANQ 15 
A1ANQ O1  O2  O 0 1 N N N N N N -8.587  -9.407  11.731 5.790  2.578  -0.690 O1  A1ANQ 16 
A1ANQ C18 C13 C 0 1 Y N N N N N -8.574  -9.050  13.064 4.839  1.609  -0.618 C18 A1ANQ 17 
A1ANQ C16 C14 C 0 1 Y N N N N N -9.023  -9.677  15.306 2.682  0.751  -1.206 C16 A1ANQ 18 
A1ANQ N7  N3  N 0 1 N N N N N N -7.557  -6.935  12.512 6.301  0.340  0.822  N7  A1ANQ 19 
A1ANQ C19 C15 C 0 1 Y N N N N N -8.074  -7.818  13.495 5.080  0.467  0.145  C19 A1ANQ 20 
A1ANQ C3  C16 C 0 1 N N S N N N -8.594  -8.217  17.277 1.874  -1.462 -0.365 C3  A1ANQ 21 
A1ANQ C1  C17 C 0 1 N N N N N N -7.512  -9.014  18.052 1.941  -2.334 -1.621 C1  A1ANQ 22 
A1ANQ C2  C18 C 0 1 N N N N N N -6.111  -8.730  17.522 3.327  -2.972 -1.726 C2  A1ANQ 23 
A1ANQ C   C19 C 0 1 N N N N N N -7.563  -8.716  19.561 0.879  -3.432 -1.536 C   A1ANQ 24 
A1ANQ N   N4  N 0 1 N N N N N N -9.901  -8.556  17.842 0.547  -0.851 -0.264 N   A1ANQ 25 
A1ANQ C14 C20 C 0 1 Y N N N N N -12.115 -8.038  18.677 -1.773 -0.979 0.431  C14 A1ANQ 26 
A1ANQ N2  N5  N 0 1 Y N N N N N -12.489 -5.827  19.645 -2.509 -2.951 1.490  N2  A1ANQ 27 
A1ANQ C11 C21 C 0 1 Y N N N N N -15.479 -11.063 18.749 -5.995 1.173  -0.148 C11 A1ANQ 28 
A1ANQ C12 C22 C 0 1 N N N N N N -14.669 -11.809 17.838 -6.671 -0.062 -0.408 C12 A1ANQ 29 
A1ANQ N6  N6  N 0 1 N N N N N N -13.995 -12.365 17.100 -7.207 -1.042 -0.615 N6  A1ANQ 30 
A1ANQ N5  N7  N 0 1 Y N N N N N -16.718 -11.471 19.139 -6.535 2.428  -0.214 N5  A1ANQ 31 
A1ANQ N4  N8  N 0 1 Y N N N N N -17.321 -10.550 19.954 -5.534 3.349  0.115  N4  A1ANQ 32 
A1ANQ C9  C23 C 0 1 Y N N N N N -16.452 -9.555  20.053 -4.427 2.706  0.380  C9  A1ANQ 33 
A1ANQ H1  H1  H 0 1 N N N N N N -14.897 -7.127  20.016 -4.793 -1.241 1.376  H1  A1ANQ 34 
A1ANQ H10 H2  H 0 1 N N N N N N -10.835 -4.615  19.541 -1.099 -4.435 1.747  H10 A1ANQ 35 
A1ANQ H14 H3  H 0 1 N N N N N N -18.454 -12.652 19.221 -8.530 2.769  0.333  H14 A1ANQ 36 
A1ANQ H13 H4  H 0 1 N N N N N N -17.557 -12.710 17.665 -7.952 3.730  -1.049 H13 A1ANQ 37 
A1ANQ H12 H5  H 0 1 N N N N N N -16.909 -13.562 19.108 -8.304 1.997  -1.255 H12 A1ANQ 38 
A1ANQ H15 H6  H 0 1 N N N N N N -12.658 -10.127 18.057 -1.871 1.114  -0.453 H15 A1ANQ 39 
A1ANQ H17 H7  H 0 1 N N N N N N -9.485  -10.897 13.606 3.449  2.629  -1.885 H17 A1ANQ 40 
A1ANQ H18 H8  H 0 1 N N N N N N -7.718  -6.542  15.211 4.302  -1.410 0.819  H18 A1ANQ 41 
A1ANQ H20 H9  H 0 1 N N N N N N -9.731  -7.951  10.848 6.017  3.268  1.244  H20 A1ANQ 42 
A1ANQ H21 H10 H 0 1 N N N N N N -8.419  -8.643  9.835  7.463  3.387  0.214  H21 A1ANQ 43 
A1ANQ H16 H11 H 0 1 N N N N N N -9.375  -10.414 16.012 1.745  0.859  -1.732 H16 A1ANQ 44 
A1ANQ H19 H12 H 0 1 N N N N N N -6.999  -6.161  12.812 6.585  -0.521 1.168  H19 A1ANQ 45 
A1ANQ H   H13 H 0 1 N N N N N N -8.404  -7.147  17.449 2.058  -2.078 0.515  H   A1ANQ 46 
A1ANQ H5  H14 H 0 1 N N N N N N -7.719  -10.085 17.912 1.756  -1.718 -2.501 H5  A1ANQ 47 
A1ANQ H7  H15 H 0 1 N N N N N N -6.076  -8.943  16.443 3.511  -3.588 -0.846 H7  A1ANQ 48 
A1ANQ H6  H16 H 0 1 N N N N N N -5.861  -7.673  17.695 3.375  -3.593 -2.621 H6  A1ANQ 49 
A1ANQ H8  H17 H 0 1 N N N N N N -5.385  -9.369  18.046 4.084  -2.190 -1.786 H8  A1ANQ 50 
A1ANQ H2  H18 H 0 1 N N N N N N -8.574  -8.921  19.942 -0.109 -2.978 -1.461 H2  A1ANQ 51 
A1ANQ H3  H19 H 0 1 N N N N N N -6.837  -9.355  20.085 0.926  -4.054 -2.430 H3  A1ANQ 52 
A1ANQ H4  H20 H 0 1 N N N N N N -7.314  -7.659  19.734 1.063  -4.049 -0.656 H4  A1ANQ 53 
A1ANQ H9  H21 H 0 1 N N N N N N -10.414 -8.969  17.090 0.396  0.042  -0.611 H9  A1ANQ 54 
A1ANQ H11 H22 H 0 1 N N N N N N -16.627 -8.654  20.622 -3.490 3.159  0.668  H11 A1ANQ 55 
# 
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 
A1ANQ C   C1  SING N N 1  
A1ANQ C2  C1  SING N N 2  
A1ANQ C1  C3  SING N N 3  
A1ANQ N   C3  SING N N 4  
A1ANQ C4  N   SING N N 5  
A1ANQ C4  N1  DOUB Y N 6  
A1ANQ N1  C5  SING Y N 7  
A1ANQ C5  N2  DOUB Y N 8  
A1ANQ N2  C6  SING Y N 9  
A1ANQ C6  N3  SING Y N 10 
A1ANQ N3  C7  SING Y N 11 
A1ANQ C8  C7  SING N N 12 
A1ANQ C8  C9  SING Y N 13 
A1ANQ C9  N4  DOUB Y N 14 
A1ANQ N4  N5  SING Y N 15 
A1ANQ C10 N5  SING N N 16 
A1ANQ N5  C11 SING Y N 17 
A1ANQ C11 C8  DOUB Y N 18 
A1ANQ C12 C11 SING N N 19 
A1ANQ N6  C12 TRIP N N 20 
A1ANQ C7  C13 DOUB Y N 21 
A1ANQ C13 C14 SING Y N 22 
A1ANQ C14 C4  SING Y N 23 
A1ANQ C6  C14 DOUB Y N 24 
A1ANQ C3  C15 SING N N 25 
A1ANQ C15 C16 DOUB Y N 26 
A1ANQ C16 C17 SING Y N 27 
A1ANQ C17 C18 DOUB Y N 28 
A1ANQ C18 C19 SING Y N 29 
A1ANQ C20 C19 DOUB Y N 30 
A1ANQ C15 C20 SING Y N 31 
A1ANQ C19 N7  SING N N 32 
A1ANQ N7  C21 SING N N 33 
A1ANQ C21 O   DOUB N N 34 
A1ANQ C22 C21 SING N N 35 
A1ANQ O1  C22 SING N N 36 
A1ANQ C18 O1  SING N N 37 
A1ANQ N3  H1  SING N N 38 
A1ANQ C5  H10 SING N N 39 
A1ANQ C10 H14 SING N N 40 
A1ANQ C10 H13 SING N N 41 
A1ANQ C10 H12 SING N N 42 
A1ANQ C13 H15 SING N N 43 
A1ANQ C17 H17 SING N N 44 
A1ANQ C20 H18 SING N N 45 
A1ANQ C22 H20 SING N N 46 
A1ANQ C22 H21 SING N N 47 
A1ANQ C16 H16 SING N N 48 
A1ANQ N7  H19 SING N N 49 
A1ANQ C3  H   SING N N 50 
A1ANQ C1  H5  SING N N 51 
A1ANQ C2  H7  SING N N 52 
A1ANQ C2  H6  SING N N 53 
A1ANQ C2  H8  SING N N 54 
A1ANQ C   H2  SING N N 55 
A1ANQ C   H3  SING N N 56 
A1ANQ C   H4  SING N N 57 
A1ANQ N   H9  SING N N 58 
A1ANQ C9  H11 SING N N 59 
# 
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 
A1ANQ SMILES           ACDLabs              12.01 "N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2c1)C(C)C"                                                                                                                                     
A1ANQ InChI            InChI                1.06  "InChI=1S/C23H22N8O2/c1-12(2)21(13-4-5-19-17(6-13)28-20(32)10-33-19)30-23-14-7-16(29-22(14)25-11-26-23)15-9-27-31(3)18(15)8-24/h4-7,9,11-12,21H,10H2,1-3H3,(H,28,32)(H2,25,26,29,30)/t21-/m0/s1" 
A1ANQ InChIKey         InChI                1.06  HIBYLZIZKUOGJT-NRFANRHFSA-N                                                                                                                                                                      
A1ANQ SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5c4"                                                                                                                                 
A1ANQ SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5c4"                                                                                                                                  
A1ANQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C"                                                                                                                              
A1ANQ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)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 
A1ANQ "SYSTEMATIC NAME" ACDLabs              12.01 "(4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile" 
A1ANQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-4-[4-[[(1~{S})-2-methyl-1-(3-oxidanylidene-4~{H}-1,4-benzoxazin-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 
A1ANQ "Create component" 2024-04-16 RCSB 
A1ANQ "Initial release"  2024-05-15 RCSB 
# 
