data_A1BU3
# 
_chem_comp.id                                    A1BU3 
_chem_comp.name                                  "(7P)-7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-6-fluoro-4-methylquinolin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-27 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        351.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BU3 
_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        9MZ0 
_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 
A1BU3 C02 C1  C 0 1 Y N N N N N -25.662 0.205  23.266 -5.387 -1.752 -0.581 C02 A1BU3 1  
A1BU3 C03 C2  C 0 1 Y N N N N N -26.172 -0.499 22.164 -6.057 -0.648 -0.034 C03 A1BU3 2  
A1BU3 C04 C3  C 0 1 Y N N N N N -25.602 -1.724 21.833 -5.346 0.417  0.431  C04 A1BU3 3  
A1BU3 C05 C4  C 0 1 Y N N N N N -24.539 -2.226 22.587 -3.939 0.371  0.345  C05 A1BU3 4  
A1BU3 C06 C5  C 0 1 Y N N N N N -23.937 -3.441 22.276 -3.151 1.437  0.807  C06 A1BU3 5  
A1BU3 C07 C6  C 0 1 Y N N N N N -22.883 -3.919 23.059 -1.794 1.370  0.714  C07 A1BU3 6  
A1BU3 C08 C7  C 0 1 Y N N N N N -22.405 -3.193 24.124 -1.169 0.241  0.157  C08 A1BU3 7  
A1BU3 C09 C8  C 0 1 Y N N N N N -22.988 -1.972 24.406 -1.922 -0.823 -0.306 C09 A1BU3 8  
A1BU3 C10 C9  C 0 1 Y N N N N N -24.052 -1.484 23.652 -3.321 -0.772 -0.219 C10 A1BU3 9  
A1BU3 C11 C10 C 0 1 N N N N N N -26.124 -2.498 20.646 -6.045 1.614  1.022  C11 A1BU3 10 
A1BU3 C21 C11 C 0 1 Y N N N N N -21.225 -3.717 24.883 0.310  0.190  0.066  C21 A1BU3 11 
A1BU3 C22 C12 C 0 1 Y N N N N N -21.077 -4.963 25.474 1.000  -0.929 0.528  C22 A1BU3 12 
A1BU3 C23 C13 C 0 1 Y N N N N N -19.858 -5.273 26.099 2.376  -0.974 0.441  C23 A1BU3 13 
A1BU3 C24 C14 C 0 1 Y N N N N N -18.784 -4.379 26.110 3.073  0.095  -0.105 C24 A1BU3 14 
A1BU3 C25 C15 C 0 1 Y N N N N N -18.945 -3.161 25.492 2.389  1.212  -0.566 C25 A1BU3 15 
A1BU3 C26 C16 C 0 1 Y N N N N N -20.143 -2.856 24.883 1.013  1.260  -0.487 C26 A1BU3 16 
A1BU3 C27 C17 C 0 1 N N N N N N -17.833 -2.134 25.450 3.149  2.370  -1.158 C27 A1BU3 17 
A1BU3 C30 C18 C 0 1 N N N N N N -17.150 -5.916 27.178 5.069  -1.129 0.305  C30 A1BU3 18 
A1BU3 C31 C19 C 0 1 N N N N N N -15.777 -5.774 27.831 6.583  -0.999 0.128  C31 A1BU3 19 
A1BU3 C32 C20 C 0 1 N N N N N N -14.710 -5.543 26.764 7.444  -2.211 0.491  C32 A1BU3 20 
A1BU3 C33 C21 C 0 1 N N N N N N -14.876 -6.923 27.390 7.443  -0.974 1.393  C33 A1BU3 21 
A1BU3 F07 F1  F 0 1 N N N N N N -22.281 -5.087 22.783 -1.042 2.399  1.161  F07 A1BU3 22 
A1BU3 N01 N1  N 0 1 Y N N N N N -24.620 -0.294 23.965 -4.073 -1.791 -0.655 N01 A1BU3 23 
A1BU3 N02 N2  N 0 1 N N N N N N -26.192 1.401  23.622 -6.125 -2.829 -1.050 N02 A1BU3 24 
A1BU3 N28 N3  N 0 1 N N N N N N -17.375 -1.820 26.814 3.508  2.061  -2.549 N28 A1BU3 25 
A1BU3 O29 O1  O 0 1 N N N N N N -17.570 -4.636 26.718 4.428  0.049  -0.189 O29 A1BU3 26 
A1BU3 H1  H1  H 0 1 N N N N N N -26.990 -0.098 21.585 -7.136 -0.642 0.018  H1  A1BU3 27 
A1BU3 H2  H2  H 0 1 N N N N N N -24.284 -4.015 21.429 -3.620 2.310  1.237  H2  A1BU3 28 
A1BU3 H3  H3  H 0 1 N N N N N N -22.610 -1.384 25.229 -1.435 -1.687 -0.734 H3  A1BU3 29 
A1BU3 H4  H4  H 0 1 N N N N N N -25.575 -2.198 19.741 -6.171 1.468  2.095  H4  A1BU3 30 
A1BU3 H5  H5  H 0 1 N N N N N N -25.983 -3.575 20.820 -5.447 2.508  0.845  H5  A1BU3 31 
A1BU3 H6  H6  H 0 1 N N N N N N -27.195 -2.285 20.512 -7.022 1.732  0.554  H6  A1BU3 32 
A1BU3 H7  H7  H 0 1 N N N N N N -21.884 -5.681 25.454 0.458  -1.761 0.953  H7  A1BU3 33 
A1BU3 H8  H8  H 0 1 N N N N N N -19.747 -6.231 26.586 2.911  -1.841 0.798  H8  A1BU3 34 
A1BU3 H9  H9  H 0 1 N N N N N N -20.241 -1.903 24.384 0.480  2.127  -0.850 H9  A1BU3 35 
A1BU3 H10 H10 H 0 1 N N N N N N -16.990 -2.535 24.868 2.527  3.264  -1.133 H10 A1BU3 36 
A1BU3 H11 H11 H 0 1 N N N N N N -18.205 -1.216 24.972 4.057  2.543  -0.579 H11 A1BU3 37 
A1BU3 H12 H12 H 0 1 N N N N N N -17.872 -6.300 27.914 4.712  -1.997 -0.251 H12 A1BU3 38 
A1BU3 H13 H13 H 0 1 N N N N N N -17.086 -6.612 26.329 4.836  -1.254 1.362  H13 A1BU3 39 
A1BU3 H14 H14 H 0 1 N N N N N N -15.675 -5.332 28.833 6.907  -0.385 -0.713 H14 A1BU3 40 
A1BU3 H15 H15 H 0 1 N N N N N N -13.822 -4.937 26.996 6.931  -3.101 0.856  H15 A1BU3 41 
A1BU3 H16 H16 H 0 1 N N N N N N -15.006 -5.374 25.718 8.334  -2.394 -0.111 H16 A1BU3 42 
A1BU3 H17 H17 H 0 1 N N N N N N -15.291 -7.750 26.795 8.332  -0.345 1.385  H17 A1BU3 43 
A1BU3 H18 H18 H 0 1 N N N N N N -14.107 -7.313 28.074 6.930  -1.051 2.352  H18 A1BU3 44 
A1BU3 H19 H19 H 0 1 N N N N N N -25.695 1.765  24.410 -5.672 -3.599 -1.427 H19 A1BU3 45 
A1BU3 H20 H20 H 0 1 N N N N N N -26.117 2.040  22.856 -7.093 -2.811 -1.001 H20 A1BU3 46 
A1BU3 H21 H21 H 0 1 N N N N N N -16.642 -1.142 26.772 4.019  2.823  -2.968 H21 A1BU3 47 
A1BU3 H22 H22 H 0 1 N N N N N N -18.138 -1.453 27.346 4.031  1.200  -2.605 H22 A1BU3 48 
# 
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 
A1BU3 C11 C04 SING N N 1  
A1BU3 C04 C03 DOUB Y N 2  
A1BU3 C04 C05 SING Y N 3  
A1BU3 C03 C02 SING Y N 4  
A1BU3 C06 C05 DOUB Y N 5  
A1BU3 C06 C07 SING Y N 6  
A1BU3 C05 C10 SING Y N 7  
A1BU3 F07 C07 SING N N 8  
A1BU3 C07 C08 DOUB Y N 9  
A1BU3 C02 N02 SING N N 10 
A1BU3 C02 N01 DOUB Y N 11 
A1BU3 C10 N01 SING Y N 12 
A1BU3 C10 C09 DOUB Y N 13 
A1BU3 C08 C09 SING Y N 14 
A1BU3 C08 C21 SING N N 15 
A1BU3 C21 C26 DOUB Y N 16 
A1BU3 C21 C22 SING Y N 17 
A1BU3 C26 C25 SING Y N 18 
A1BU3 C27 C25 SING N N 19 
A1BU3 C27 N28 SING N N 20 
A1BU3 C22 C23 DOUB Y N 21 
A1BU3 C25 C24 DOUB Y N 22 
A1BU3 C23 C24 SING Y N 23 
A1BU3 C24 O29 SING N N 24 
A1BU3 O29 C30 SING N N 25 
A1BU3 C32 C33 SING N N 26 
A1BU3 C32 C31 SING N N 27 
A1BU3 C30 C31 SING N N 28 
A1BU3 C33 C31 SING N N 29 
A1BU3 C03 H1  SING N N 30 
A1BU3 C06 H2  SING N N 31 
A1BU3 C09 H3  SING N N 32 
A1BU3 C11 H4  SING N N 33 
A1BU3 C11 H5  SING N N 34 
A1BU3 C11 H6  SING N N 35 
A1BU3 C22 H7  SING N N 36 
A1BU3 C23 H8  SING N N 37 
A1BU3 C26 H9  SING N N 38 
A1BU3 C27 H10 SING N N 39 
A1BU3 C27 H11 SING N N 40 
A1BU3 C30 H12 SING N N 41 
A1BU3 C30 H13 SING N N 42 
A1BU3 C31 H14 SING N N 43 
A1BU3 C32 H15 SING N N 44 
A1BU3 C32 H16 SING N N 45 
A1BU3 C33 H17 SING N N 46 
A1BU3 C33 H18 SING N N 47 
A1BU3 N02 H19 SING N N 48 
A1BU3 N02 H20 SING N N 49 
A1BU3 N28 H21 SING N N 50 
A1BU3 N28 H22 SING N N 51 
# 
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 
A1BU3 SMILES           ACDLabs              14.52   "NCc1cc(ccc1OCC1CC1)c1cc2nc(N)cc(C)c2cc1F"                                                                                                     
A1BU3 InChI            InChI                1.06    "InChI=1S/C21H22FN3O/c1-12-6-21(24)25-19-9-17(18(22)8-16(12)19)14-4-5-20(15(7-14)10-23)26-11-13-2-3-13/h4-9,13H,2-3,10-11,23H2,1H3,(H2,24,25)" 
A1BU3 InChIKey         InChI                1.06    RZKMSTBKXJRLJH-UHFFFAOYSA-N                                                                                                                    
A1BU3 SMILES_CANONICAL CACTVS               3.385   "Cc1cc(N)nc2cc(c(F)cc12)c3ccc(OCC4CC4)c(CN)c3"                                                                                                 
A1BU3 SMILES           CACTVS               3.385   "Cc1cc(N)nc2cc(c(F)cc12)c3ccc(OCC4CC4)c(CN)c3"                                                                                                 
A1BU3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc2c1cc(c(c2)c3ccc(c(c3)CN)OCC4CC4)F)N"                                                                                                 
A1BU3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc2c1cc(c(c2)c3ccc(c(c3)CN)OCC4CC4)F)N"                                                                                                 
# 
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 
A1BU3 "SYSTEMATIC NAME" ACDLabs              14.52   "(7P)-7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-6-fluoro-4-methylquinolin-2-amine" 
A1BU3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-6-fluoranyl-4-methyl-quinolin-2-amine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BU3 "Create component" 2025-01-27 RCSB 
A1BU3 "Initial release"  2025-12-03 RCSB 
# 
