data_A1ASX
# 
_chem_comp.id                                    A1ASX 
_chem_comp.name                                  "4-({4-[(3S)-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl}amino)phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-21 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        349.430 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ASX 
_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        9BVF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1ASX N1  N1  N 0 1 N N N N N N 35.035 14.743 -18.045 2.646  0.230  -0.105 N1  A1ASX 1  
A1ASX N3  N2  N 0 1 Y N N N N N 36.018 12.695 -17.873 0.369  0.815  -0.090 N3  A1ASX 2  
A1ASX C4  C1  C 0 1 N N N N N N 33.938 15.682 -18.285 3.327  -0.427 0.983  C4  A1ASX 3  
A1ASX C5  C2  C 0 1 N N N N N N 34.072 16.458 -19.592 4.719  -0.878 0.493  C5  A1ASX 4  
A1ASX C6  C3  C 0 1 N N N N N N 34.678 15.657 -20.719 5.671  0.230  0.460  C6  A1ASX 5  
A1ASX C7  C4  C 0 1 Y N N N N N 34.905 13.424 -17.726 1.311  -0.115 -0.133 C7  A1ASX 6  
A1ASX C8  C5  C 0 1 Y N N N N N 36.004 11.378 -17.629 -0.922 0.496  -0.116 C8  A1ASX 7  
A1ASX C10 C6  C 0 1 Y N N N N N 39.293 10.715 -18.994 -4.160 2.025  -0.592 C10 A1ASX 8  
A1ASX C13 C7  C 0 1 Y N N N N N 40.245 12.739 -17.367 -4.980 -0.220 0.813  C13 A1ASX 9  
A1ASX C15 C8  C 0 1 Y N N N N N 33.775 11.388 -17.012 -0.472 -1.766 -0.233 C15 A1ASX 10 
A1ASX C17 C9  C 0 1 Y N N N N N 31.459 11.344 -16.348 0.042  -4.097 -0.352 C17 A1ASX 11 
A1ASX C20 C10 C 0 1 Y N N N N N 33.687 12.786 -17.256 0.913  -1.473 -0.207 C20 A1ASX 12 
A1ASX C1  C11 C 0 1 N N N N N N 38.363 15.200 -19.840 4.446  3.586  -0.283 C1  A1ASX 13 
A1ASX C11 C12 C 0 1 Y N N N N N 40.573 11.206 -19.181 -5.504 1.720  -0.505 C11 A1ASX 14 
A1ASX C12 C13 C 0 1 Y N N N N N 41.056 12.221 -18.367 -5.917 0.597  0.198  C12 A1ASX 15 
A1ASX C14 C14 C 0 1 Y N N N N N 38.968 12.240 -17.186 -3.636 0.087  0.732  C14 A1ASX 16 
A1ASX C16 C15 C 0 1 Y N N N N N 32.637 10.691 -16.556 -0.890 -3.102 -0.306 C16 A1ASX 17 
A1ASX C18 C16 C 0 1 Y N N N N N 31.360 12.719 -16.575 1.402  -3.807 -0.327 C18 A1ASX 18 
A1ASX C19 C17 C 0 1 Y N N N N N 32.437 13.419 -17.023 1.842  -2.517 -0.256 C19 A1ASX 19 
A1ASX C2  C18 C 0 1 N N S N N N 36.869 14.948 -19.703 4.256  2.142  0.185  C2  A1ASX 20 
A1ASX C3  C19 C 0 1 N N N N N N 36.373 15.284 -18.286 2.815  1.702  -0.130 C3  A1ASX 21 
A1ASX C9  C20 C 0 1 Y N N N N N 38.468 11.233 -18.004 -3.222 1.208  0.024  C9  A1ASX 22 
A1ASX N2  N3  N 0 1 N N N N N N 36.147 15.737 -20.728 5.242  1.309  -0.459 N2  A1ASX 23 
A1ASX N4  N4  N 0 1 N N N N N N 37.166 10.711 -17.822 -1.858 1.514  -0.068 N4  A1ASX 24 
A1ASX N5  N5  N 0 1 Y N N N N N 34.941 10.696 -17.206 -1.348 -0.751 -0.185 N5  A1ASX 25 
A1ASX O1  O1  O 0 1 N N N N N N 42.319 12.704 -18.549 -7.240 0.297  0.283  O1  A1ASX 26 
A1ASX H1  H1  H 0 1 N N N N N N 33.909 16.403 -17.454 3.440  0.267  1.816  H1  A1ASX 27 
A1ASX H2  H2  H 0 1 N N N N N N 32.995 15.116 -18.312 2.751  -1.294 1.305  H2  A1ASX 28 
A1ASX H3  H3  H 0 1 N N N N N N 34.709 17.336 -19.410 5.097  -1.651 1.162  H3  A1ASX 29 
A1ASX H4  H4  H 0 1 N N N N N N 33.070 16.790 -19.902 4.624  -1.293 -0.510 H4  A1ASX 30 
A1ASX H5  H5  H 0 1 N N N N N N 34.296 16.045 -21.675 5.771  0.640  1.465  H5  A1ASX 31 
A1ASX H6  H6  H 0 1 N N N N N N 34.381 14.604 -20.605 6.640  -0.147 0.134  H6  A1ASX 32 
A1ASX H7  H7  H 0 1 N N N N N N 38.930 9.918  -19.626 -3.839 2.897  -1.142 H7  A1ASX 33 
A1ASX H8  H8  H 0 1 N N N N N N 40.611 13.531 -16.731 -5.302 -1.091 1.364  H8  A1ASX 34 
A1ASX H9  H9  H 0 1 N N N N N N 30.595 10.794 -16.005 -0.281 -5.126 -0.408 H9  A1ASX 35 
A1ASX H10 H10 H 0 1 N N N N N N 38.905 14.617 -19.081 3.741  4.233  0.238  H10 A1ASX 36 
A1ASX H11 H11 H 0 1 N N N N N N 38.696 14.895 -20.843 5.464  3.908  -0.064 H11 A1ASX 37 
A1ASX H12 H12 H 0 1 N N N N N N 38.569 16.271 -19.695 4.269  3.646  -1.357 H12 A1ASX 38 
A1ASX H13 H13 H 0 1 N N N N N N 41.198 10.798 -19.962 -6.234 2.355  -0.984 H13 A1ASX 39 
A1ASX H14 H14 H 0 1 N N N N N N 38.349 12.639 -16.396 -2.907 -0.544 1.219  H14 A1ASX 40 
A1ASX H15 H15 H 0 1 N N N N N N 32.700 9.629  -16.370 -1.942 -3.342 -0.326 H15 A1ASX 41 
A1ASX H16 H16 H 0 1 N N N N N N 30.425 13.228 -16.394 2.120  -4.613 -0.364 H16 A1ASX 42 
A1ASX H17 H17 H 0 1 N N N N N N 32.339 14.479 -17.205 2.901  -2.304 -0.238 H17 A1ASX 43 
A1ASX H18 H18 H 0 1 N N N N N N 36.683 13.879 -19.884 4.410  2.098  1.263  H18 A1ASX 44 
A1ASX H19 H19 H 0 1 N N N N N N 37.070 14.854 -17.552 2.543  2.071  -1.120 H19 A1ASX 45 
A1ASX H20 H20 H 0 1 N N N N N N 36.343 16.377 -18.167 2.143  2.146  0.605  H20 A1ASX 46 
A1ASX H21 H21 H 0 1 N N N N N N 36.461 15.425 -21.625 6.031  1.856  -0.767 H21 A1ASX 47 
A1ASX H23 H23 H 0 1 N N N N N N 37.094 9.714  -17.838 -1.570 2.440  -0.099 H23 A1ASX 48 
A1ASX H24 H24 H 0 1 N N N N N N 42.491 13.390 -17.914 -7.561 -0.274 -0.429 H24 A1ASX 49 
# 
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 
A1ASX N2  C6  SING N N 1  
A1ASX N2  C2  SING N N 2  
A1ASX C6  C5  SING N N 3  
A1ASX C1  C2  SING N N 4  
A1ASX C2  C3  SING N N 5  
A1ASX C5  C4  SING N N 6  
A1ASX C11 C10 DOUB Y N 7  
A1ASX C11 C12 SING Y N 8  
A1ASX C10 C9  SING Y N 9  
A1ASX O1  C12 SING N N 10 
A1ASX C12 C13 DOUB Y N 11 
A1ASX C3  N1  SING N N 12 
A1ASX C4  N1  SING N N 13 
A1ASX N1  C7  SING N N 14 
A1ASX C9  N4  SING N N 15 
A1ASX C9  C14 DOUB Y N 16 
A1ASX N3  C7  DOUB Y N 17 
A1ASX N3  C8  SING Y N 18 
A1ASX N4  C8  SING N N 19 
A1ASX C7  C20 SING Y N 20 
A1ASX C8  N5  DOUB Y N 21 
A1ASX C13 C14 SING Y N 22 
A1ASX C20 C19 DOUB Y N 23 
A1ASX C20 C15 SING Y N 24 
A1ASX N5  C15 SING Y N 25 
A1ASX C19 C18 SING Y N 26 
A1ASX C15 C16 DOUB Y N 27 
A1ASX C18 C17 DOUB Y N 28 
A1ASX C16 C17 SING Y N 29 
A1ASX C4  H1  SING N N 30 
A1ASX C4  H2  SING N N 31 
A1ASX C5  H3  SING N N 32 
A1ASX C5  H4  SING N N 33 
A1ASX C6  H5  SING N N 34 
A1ASX C6  H6  SING N N 35 
A1ASX C10 H7  SING N N 36 
A1ASX C13 H8  SING N N 37 
A1ASX C17 H9  SING N N 38 
A1ASX C1  H10 SING N N 39 
A1ASX C1  H11 SING N N 40 
A1ASX C1  H12 SING N N 41 
A1ASX C11 H13 SING N N 42 
A1ASX C14 H14 SING N N 43 
A1ASX C16 H15 SING N N 44 
A1ASX C18 H16 SING N N 45 
A1ASX C19 H17 SING N N 46 
A1ASX C2  H18 SING N N 47 
A1ASX C3  H19 SING N N 48 
A1ASX C3  H20 SING N N 49 
A1ASX N2  H21 SING N N 50 
A1ASX N4  H23 SING N N 51 
A1ASX O1  H24 SING N N 52 
# 
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 
A1ASX SMILES           ACDLabs              12.01 "Oc1ccc(cc1)Nc1nc(c2ccccc2n1)N1CCCNC(C)C1"                                                                                                                       
A1ASX InChI            InChI                1.06  "InChI=1S/C20H23N5O/c1-14-13-25(12-4-11-21-14)19-17-5-2-3-6-18(17)23-20(24-19)22-15-7-9-16(26)10-8-15/h2-3,5-10,14,21,26H,4,11-13H2,1H3,(H,22,23,24)/t14-/m0/s1" 
A1ASX InChIKey         InChI                1.06  MZXNOYZAEVMSBY-AWEZNQCLSA-N                                                                                                                                      
A1ASX SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CN(CCCN1)c2nc(Nc3ccc(O)cc3)nc4ccccc24"                                                                                                                   
A1ASX SMILES           CACTVS               3.385 "C[CH]1CN(CCCN1)c2nc(Nc3ccc(O)cc3)nc4ccccc24"                                                                                                                    
A1ASX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CN(CCCN1)c2c3ccccc3nc(n2)Nc4ccc(cc4)O"                                                                                                                   
A1ASX SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CCCN1)c2c3ccccc3nc(n2)Nc4ccc(cc4)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 
A1ASX "SYSTEMATIC NAME" ACDLabs              12.01 "4-({4-[(3S)-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl}amino)phenol"    
A1ASX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[4-[(3~{S})-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl]amino]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ASX "Create component" 2024-05-21 RCSB 
A1ASX "Initial release"  2025-02-05 RCSB 
# 
