data_A1BUF
# 
_chem_comp.id                                    A1BUF 
_chem_comp.name                                  "(2M)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 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                     2025-01-24 
_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                        297.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BUF 
_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        9MYV 
_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 
A1BUF C10 C1  C 0 1 Y N N N N N 28.182 33.300 -79.649 -2.148 -0.710 0.025  C10 A1BUF 1  
A1BUF C11 C2  C 0 1 N N N N N N 26.436 34.846 -82.637 -4.508 2.269  -0.430 C11 A1BUF 2  
A1BUF C21 C3  C 0 1 Y N N N N N 26.871 30.088 -78.077 1.583  -0.197 -0.060 C21 A1BUF 3  
A1BUF C22 C4  C 0 1 Y N N N N N 27.662 29.014 -78.487 2.174  -0.988 -1.043 C22 A1BUF 4  
A1BUF C02 C5  C 0 1 Y N N N N N 29.366 35.245 -80.279 -4.331 -1.469 0.140  C02 A1BUF 5  
A1BUF C03 C6  C 0 1 Y N N N N N 28.472 35.489 -81.321 -4.839 -0.177 -0.061 C03 A1BUF 6  
A1BUF C04 C7  C 0 1 Y N N N N N 27.412 34.615 -81.517 -3.984 0.873  -0.212 C04 A1BUF 7  
A1BUF C05 C8  C 0 1 Y N N N N N 27.259 33.518 -80.674 -2.598 0.618  -0.176 C05 A1BUF 8  
A1BUF C06 C9  C 0 1 Y N N N N N 26.189 32.649 -80.853 -1.667 1.658  -0.335 C06 A1BUF 9  
A1BUF C07 C10 C 0 1 Y N N N N N 26.035 31.550 -80.008 -0.334 1.387  -0.297 C07 A1BUF 10 
A1BUF C08 C11 C 0 1 Y N N N N N 27.010 31.313 -78.926 0.126  0.074  -0.098 C08 A1BUF 11 
A1BUF C09 C12 C 0 1 Y N N N N N 28.065 32.207 -78.790 -0.769 -0.967 0.068  C09 A1BUF 12 
A1BUF C23 C13 C 0 1 Y N N N N N 27.643 27.798 -77.818 3.530  -1.241 -1.000 C23 A1BUF 13 
A1BUF C24 C14 C 0 1 Y N N N N N 26.807 27.639 -76.722 4.306  -0.713 0.016  C24 A1BUF 14 
A1BUF C25 C15 C 0 1 Y N N N N N 26.007 28.699 -76.326 3.730  0.073  0.997  C25 A1BUF 15 
A1BUF C26 C16 C 0 1 Y N N N N N 26.035 29.913 -76.993 2.370  0.336  0.966  C26 A1BUF 16 
A1BUF C27 C17 C 0 1 N N N N N N 26.741 26.333 -75.952 5.786  -0.996 0.054  C27 A1BUF 17 
A1BUF F07 F1  F 0 1 N N N N N N 25.016 30.687 -80.162 0.557  2.391  -0.451 F07 A1BUF 18 
A1BUF N01 N1  N 0 1 Y N N N N N 29.205 34.163 -79.483 -3.035 -1.701 0.178  N01 A1BUF 19 
A1BUF N02 N2  N 0 1 N N N N N N 30.411 36.075 -80.066 -5.214 -2.527 0.303  N02 A1BUF 20 
A1BUF N28 N3  N 0 1 N N N N N N 28.066 25.687 -75.913 6.502  0.041  -0.700 N28 A1BUF 21 
A1BUF O26 O1  O 0 1 N N N N N N 25.241 30.919 -76.561 1.803  1.108  1.929  O26 A1BUF 22 
A1BUF H1  H1  H 0 1 N N N N N N 26.788 34.331 -83.543 -4.644 2.760  0.534  H1  A1BUF 23 
A1BUF H2  H2  H 0 1 N N N N N N 25.450 34.451 -82.351 -3.794 2.835  -1.028 H2  A1BUF 24 
A1BUF H3  H3  H 0 1 N N N N N N 26.355 35.925 -82.836 -5.463 2.222  -0.952 H3  A1BUF 25 
A1BUF H4  H4  H 0 1 N N N N N N 28.305 29.132 -79.347 1.571  -1.402 -1.838 H4  A1BUF 26 
A1BUF H5  H5  H 0 1 N N N N N N 28.603 36.345 -81.966 -5.906 -0.014 -0.088 H5  A1BUF 27 
A1BUF H6  H6  H 0 1 N N N N N N 25.477 32.825 -81.646 -2.009 2.670  -0.489 H6  A1BUF 28 
A1BUF H7  H7  H 0 1 N N N N N N 28.800 32.055 -78.013 -0.409 -1.974 0.225  H7  A1BUF 29 
A1BUF H8  H8  H 0 1 N N N N N N 28.272 26.984 -78.147 3.987  -1.855 -1.763 H8  A1BUF 30 
A1BUF H9  H9  H 0 1 N N N N N N 25.348 28.576 -75.479 4.341  0.483  1.787  H9  A1BUF 31 
A1BUF H10 H10 H 0 1 N N N N N N 26.407 26.536 -74.924 6.129  -0.995 1.089  H10 A1BUF 32 
A1BUF H11 H11 H 0 1 N N N N N N 26.024 25.659 -76.444 5.981  -1.971 -0.392 H11 A1BUF 33 
A1BUF H12 H12 H 0 1 N N N N N N 30.951 35.741 -79.293 -4.874 -3.424 0.443  H12 A1BUF 34 
A1BUF H13 H13 H 0 1 N N N N N N 30.985 36.106 -80.885 -6.170 -2.368 0.277  H13 A1BUF 35 
A1BUF H14 H14 H 0 1 N N N N N N 28.004 24.829 -75.403 7.497  -0.126 -0.689 H14 A1BUF 36 
A1BUF H15 H15 H 0 1 N N N N N N 28.372 25.498 -76.846 6.156  0.104  -1.646 H15 A1BUF 37 
A1BUF H17 H17 H 0 1 N N N N N N 24.737 30.625 -75.811 1.489  0.611  2.697  H17 A1BUF 38 
# 
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 
A1BUF C11 C04 SING N N 1  
A1BUF C04 C03 DOUB Y N 2  
A1BUF C04 C05 SING Y N 3  
A1BUF C03 C02 SING Y N 4  
A1BUF C06 C05 SING Y N 5  
A1BUF C06 C07 DOUB Y N 6  
A1BUF C05 C10 DOUB Y N 7  
A1BUF C02 N02 SING N N 8  
A1BUF C02 N01 DOUB Y N 9  
A1BUF F07 C07 SING N N 10 
A1BUF C07 C08 SING Y N 11 
A1BUF C10 N01 SING Y N 12 
A1BUF C10 C09 SING Y N 13 
A1BUF C08 C09 DOUB Y N 14 
A1BUF C08 C21 SING N N 15 
A1BUF C22 C21 DOUB Y N 16 
A1BUF C22 C23 SING Y N 17 
A1BUF C21 C26 SING Y N 18 
A1BUF C23 C24 DOUB Y N 19 
A1BUF C26 O26 SING N N 20 
A1BUF C26 C25 DOUB Y N 21 
A1BUF C24 C25 SING Y N 22 
A1BUF C24 C27 SING N N 23 
A1BUF C27 N28 SING N N 24 
A1BUF C11 H1  SING N N 25 
A1BUF C11 H2  SING N N 26 
A1BUF C11 H3  SING N N 27 
A1BUF C22 H4  SING N N 28 
A1BUF C03 H5  SING N N 29 
A1BUF C06 H6  SING N N 30 
A1BUF C09 H7  SING N N 31 
A1BUF C23 H8  SING N N 32 
A1BUF C25 H9  SING N N 33 
A1BUF C27 H10 SING N N 34 
A1BUF C27 H11 SING N N 35 
A1BUF N02 H12 SING N N 36 
A1BUF N02 H13 SING N N 37 
A1BUF N28 H14 SING N N 38 
A1BUF N28 H15 SING N N 39 
A1BUF O26 H17 SING N N 40 
# 
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 
A1BUF SMILES           ACDLabs              14.52   "NCc1ccc(c2cc3nc(N)cc(C)c3cc2F)c(O)c1"                                                                                 
A1BUF InChI            InChI                1.06    "InChI=1S/C17H16FN3O/c1-9-4-17(20)21-15-7-13(14(18)6-12(9)15)11-3-2-10(8-19)5-16(11)22/h2-7,22H,8,19H2,1H3,(H2,20,21)" 
A1BUF InChIKey         InChI                1.06    HSYNPKNGWVSVIB-UHFFFAOYSA-N                                                                                            
A1BUF SMILES_CANONICAL CACTVS               3.385   "Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CN)cc3O"                                                                                 
A1BUF SMILES           CACTVS               3.385   "Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CN)cc3O"                                                                                 
A1BUF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc2c1cc(c(c2)c3ccc(cc3O)CN)F)N"                                                                                 
A1BUF SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc2c1cc(c(c2)c3ccc(cc3O)CN)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 
A1BUF "SYSTEMATIC NAME" ACDLabs              14.52   "(2M)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol" 
A1BUF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-(aminomethyl)-2-(2-azanyl-6-fluoranyl-4-methyl-quinolin-7-yl)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 
A1BUF "Create component" 2025-01-24 RCSB 
A1BUF "Initial release"  2025-12-03 RCSB 
# 
