data_A1BUH
# 
_chem_comp.id                                    A1BUH 
_chem_comp.name                                  "(2M)-5-(2-aminoethyl)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 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                        311.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BUH 
_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        9MYW 
_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 
A1BUH C02 C1  C 0 1 Y N N N N N -14.615 0.064  -39.267 -4.700 -1.476 0.091  C02 A1BUH 1  
A1BUH C03 C2  C 0 1 Y N N N N N -14.837 -0.907 -40.232 -5.206 -0.185 -0.117 C03 A1BUH 2  
A1BUH C04 C3  C 0 1 Y N N N N N -13.929 -1.940 -40.369 -4.351 0.865  -0.264 C04 A1BUH 3  
A1BUH C05 C4  C 0 1 Y N N N N N -12.817 -1.999 -39.547 -2.965 0.613  -0.201 C05 A1BUH 4  
A1BUH C06 C5  C 0 1 Y N N N N N -11.892 -3.032 -39.659 -2.033 1.653  -0.344 C06 A1BUH 5  
A1BUH C07 C6  C 0 1 Y N N N N N -10.774 -3.083 -38.828 -0.700 1.386  -0.279 C07 A1BUH 6  
A1BUH C08 C7  C 0 1 Y N N N N N -10.576 -2.089 -37.877 -0.242 0.074  -0.069 C08 A1BUH 7  
A1BUH C09 C8  C 0 1 Y N N N N N -11.502 -1.055 -37.780 -1.137 -0.970 0.075  C09 A1BUH 8  
A1BUH C10 C9  C 0 1 Y N N N N N -12.620 -1.009 -38.607 -2.515 -0.714 0.012  C10 A1BUH 9  
A1BUH C11 C10 C 0 1 N N N N N N -14.144 -2.991 -41.413 -4.872 2.260  -0.489 C11 A1BUH 10 
A1BUH C21 C11 C 0 1 Y N N N N N -9.365  -2.074 -36.997 1.215  -0.193 -0.002 C21 A1BUH 11 
A1BUH C22 C12 C 0 1 Y N N N N N -8.437  -1.059 -37.253 1.829  -0.976 -0.977 C22 A1BUH 12 
A1BUH C23 C13 C 0 1 Y N N N N N -7.265  -0.931 -36.513 3.185  -1.222 -0.910 C23 A1BUH 13 
A1BUH C24 C14 C 0 1 Y N N N N N -7.007  -1.847 -35.494 3.939  -0.695 0.123  C24 A1BUH 14 
A1BUH C25 C15 C 0 1 Y N N N N N -7.922  -2.869 -35.247 3.340  0.083  1.097  C25 A1BUH 15 
A1BUH C26 C16 C 0 1 Y N N N N N -9.095  -2.990 -35.992 1.981  0.343  1.039  C26 A1BUH 16 
A1BUH C27 C17 C 0 1 N N N N N N -5.749  -1.763 -34.647 5.419  -0.969 0.188  C27 A1BUH 17 
A1BUH C28 C18 C 0 1 N N N N N N -5.574  -0.364 -34.050 6.174  0.119  -0.578 C28 A1BUH 18 
A1BUH F07 F1  F 0 1 N N N N N N -9.891  -4.099 -38.961 0.191  2.391  -0.417 F07 A1BUH 19 
A1BUH N01 N1  N 0 1 Y N N N N N -13.519 -0.015 -38.487 -3.404 -1.705 0.155  N01 A1BUH 20 
A1BUH N02 N2  N 0 1 N N N N N N -15.489 1.095  -39.103 -5.583 -2.536 0.239  N02 A1BUH 21 
A1BUH N29 N3  N 0 1 N N N N N N -6.789  0.078  -33.327 7.617  -0.149 -0.515 N29 A1BUH 22 
A1BUH O26 O1  O 0 1 N N N N N N -9.968  -3.993 -35.705 1.393  1.112  1.992  O26 A1BUH 23 
A1BUH H1  H1  H 0 1 N N N N N N -15.708 -0.857 -40.868 -6.273 -0.024 -0.162 H1  A1BUH 24 
A1BUH H2  H2  H 0 1 N N N N N N -12.042 -3.804 -40.399 -2.374 2.665  -0.507 H2  A1BUH 25 
A1BUH H3  H3  H 0 1 N N N N N N -11.350 -0.274 -37.050 -0.778 -1.975 0.236  H3  A1BUH 26 
A1BUH H4  H4  H 0 1 N N N N N N -13.659 -2.682 -42.351 -5.017 2.754  0.472  H4  A1BUH 27 
A1BUH H5  H5  H 0 1 N N N N N N -13.709 -3.942 -41.071 -4.154 2.825  -1.084 H5  A1BUH 28 
A1BUH H6  H6  H 0 1 N N N N N N -15.223 -3.122 -41.584 -5.824 2.211  -1.019 H6  A1BUH 29 
A1BUH H7  H7  H 0 1 N N N N N N -8.636  -0.355 -38.047 1.243  -1.389 -1.785 H7  A1BUH 30 
A1BUH H8  H8  H 0 1 N N N N N N -6.567  -0.135 -36.725 3.660  -1.828 -1.667 H8  A1BUH 31 
A1BUH H9  H9  H 0 1 N N N N N N -7.718  -3.582 -34.462 3.934  0.491  1.902  H9  A1BUH 32 
A1BUH H10 H10 H 0 1 N N N N N N -5.818  -2.496 -33.829 5.743  -0.973 1.229  H10 A1BUH 33 
A1BUH H11 H11 H 0 1 N N N N N N -4.877  -1.996 -35.276 5.628  -1.941 -0.261 H11 A1BUH 34 
A1BUH H12 H12 H 0 1 N N N N N N -4.727  -0.379 -33.348 5.850  0.122  -1.618 H12 A1BUH 35 
A1BUH H13 H13 H 0 1 N N N N N N -5.364  0.347  -34.863 5.965  1.090  -0.129 H13 A1BUH 36 
A1BUH H14 H14 H 0 1 N N N N N N -15.166 1.693  -38.369 -5.245 -3.432 0.387  H14 A1BUH 37 
A1BUH H15 H15 H 0 1 N N N N N N -15.553 1.617  -39.954 -6.539 -2.379 0.194  H15 A1BUH 38 
A1BUH H16 H16 H 0 1 N N N N N N -6.640  0.993  -32.951 7.829  -1.071 -0.866 H16 A1BUH 39 
A1BUH H17 H17 H 0 1 N N N N N N -7.564  0.100  -33.959 8.138  0.557  -1.013 H17 A1BUH 40 
A1BUH H19 H19 H 0 1 N N N N N N -9.623  -4.520 -34.994 1.067  0.614  2.754  H19 A1BUH 41 
# 
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 
A1BUH C11 C04 SING N N 1  
A1BUH C04 C03 DOUB Y N 2  
A1BUH C04 C05 SING Y N 3  
A1BUH C03 C02 SING Y N 4  
A1BUH C06 C05 DOUB Y N 5  
A1BUH C06 C07 SING Y N 6  
A1BUH C05 C10 SING Y N 7  
A1BUH C02 N02 SING N N 8  
A1BUH C02 N01 DOUB Y N 9  
A1BUH F07 C07 SING N N 10 
A1BUH C07 C08 DOUB Y N 11 
A1BUH C10 N01 SING Y N 12 
A1BUH C10 C09 DOUB Y N 13 
A1BUH C08 C09 SING Y N 14 
A1BUH C08 C21 SING N N 15 
A1BUH C22 C21 DOUB Y N 16 
A1BUH C22 C23 SING Y N 17 
A1BUH C21 C26 SING Y N 18 
A1BUH C23 C24 DOUB Y N 19 
A1BUH C26 O26 SING N N 20 
A1BUH C26 C25 DOUB Y N 21 
A1BUH C24 C25 SING Y N 22 
A1BUH C24 C27 SING N N 23 
A1BUH C27 C28 SING N N 24 
A1BUH C28 N29 SING N N 25 
A1BUH C03 H1  SING N N 26 
A1BUH C06 H2  SING N N 27 
A1BUH C09 H3  SING N N 28 
A1BUH C11 H4  SING N N 29 
A1BUH C11 H5  SING N N 30 
A1BUH C11 H6  SING N N 31 
A1BUH C22 H7  SING N N 32 
A1BUH C23 H8  SING N N 33 
A1BUH C25 H9  SING N N 34 
A1BUH C27 H10 SING N N 35 
A1BUH C27 H11 SING N N 36 
A1BUH C28 H12 SING N N 37 
A1BUH C28 H13 SING N N 38 
A1BUH N02 H14 SING N N 39 
A1BUH N02 H15 SING N N 40 
A1BUH N29 H16 SING N N 41 
A1BUH N29 H17 SING N N 42 
A1BUH O26 H19 SING N N 43 
# 
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 
A1BUH SMILES           ACDLabs              14.52   "NCCc1ccc(c2cc3nc(N)cc(C)c3cc2F)c(O)c1"                                                                                          
A1BUH InChI            InChI                1.06    "InChI=1S/C18H18FN3O/c1-10-6-18(21)22-16-9-14(15(19)8-13(10)16)12-3-2-11(4-5-20)7-17(12)23/h2-3,6-9,23H,4-5,20H2,1H3,(H2,21,22)" 
A1BUH InChIKey         InChI                1.06    VJYLZSYPPRLAQO-UHFFFAOYSA-N                                                                                                      
A1BUH SMILES_CANONICAL CACTVS               3.385   "Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CCN)cc3O"                                                                                          
A1BUH SMILES           CACTVS               3.385   "Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CCN)cc3O"                                                                                          
A1BUH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc2c1cc(c(c2)c3ccc(cc3O)CCN)F)N"                                                                                          
A1BUH SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc2c1cc(c(c2)c3ccc(cc3O)CCN)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 
A1BUH "SYSTEMATIC NAME" ACDLabs              14.52   "(2M)-5-(2-aminoethyl)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)phenol"  
A1BUH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-(2-azanylethyl)-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 
A1BUH "Create component" 2025-01-24 RCSB 
A1BUH "Initial release"  2025-12-03 RCSB 
# 
