data_A1H77
# 
_chem_comp.id                                    A1H77 
_chem_comp.name                                  "(2~{R},3~{S})-1-(cyclopropylmethylamino)-3-(9~{H}-fluoren-9-ylamino)-4-phenyl-butan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-12 
_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                        398.540 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H77 
_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        9EWU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H77 C02  C1  C 0 1 N N R N N N 19.615 43.011 40.640 1.912  0.405  -0.554 C02  A1H77 1  
A1H77 C03  C2  C 0 1 N N N N N N 19.433 43.508 42.144 3.142  -0.338 -0.027 C03  A1H77 2  
A1H77 C05  C3  C 0 1 N N N N N N 18.109 45.702 42.211 5.505  -0.119 0.451  C05  A1H77 3  
A1H77 C06  C4  C 0 1 N N N N N N 17.476 46.258 40.887 6.691  0.846  0.412  C06  A1H77 4  
A1H77 C07  C5  C 0 1 N N N N N N 17.729 47.827 40.538 7.335  1.229  1.747  C07  A1H77 5  
A1H77 C08  C6  C 0 1 N N N N N N 18.501 46.690 39.720 8.067  0.291  0.785  C08  A1H77 6  
A1H77 C09  C7  C 0 1 N N R N N N 20.067 41.521 40.562 0.678  -0.489 -0.414 C09  A1H77 7  
A1H77 C10  C8  C 0 1 N N N N N N 21.624 41.401 40.066 0.830  -1.713 -1.319 C10  A1H77 8  
A1H77 C11  C9  C 0 1 Y N N N N N 22.554 41.092 41.291 -0.321 -2.657 -1.085 C11  A1H77 9  
A1H77 C12  C10 C 0 1 Y N N N N N 22.740 39.762 41.779 -0.265 -3.573 -0.051 C12  A1H77 10 
A1H77 C13  C11 C 0 1 Y N N N N N 23.544 39.502 42.932 -1.321 -4.439 0.164  C13  A1H77 11 
A1H77 C14  C12 C 0 1 Y N N N N N 24.166 40.580 43.621 -2.433 -4.389 -0.656 C14  A1H77 12 
A1H77 C15  C13 C 0 1 Y N N N N N 23.969 41.890 43.155 -2.489 -3.473 -1.690 C15  A1H77 13 
A1H77 C16  C14 C 0 1 Y N N N N N 23.166 42.147 42.007 -1.436 -2.603 -1.900 C16  A1H77 14 
A1H77 C18  C15 C 0 1 N N R N N N 17.489 40.872 39.667 -1.020 1.079  0.308  C18  A1H77 15 
A1H77 C19  C16 C 0 1 Y N N N N N 16.801 42.140 39.080 -2.028 0.294  1.112  C19  A1H77 16 
A1H77 C20  C17 C 0 1 Y N N N N N 17.184 43.010 38.015 -1.932 -0.886 1.819  C20  A1H77 17 
A1H77 C21  C18 C 0 1 Y N N N N N 16.329 44.068 37.596 -3.039 -1.390 2.478  C21  A1H77 18 
A1H77 C22  C19 C 0 1 Y N N N N N 15.046 44.230 38.232 -4.244 -0.713 2.429  C22  A1H77 19 
A1H77 C23  C20 C 0 1 Y N N N N N 14.647 43.332 39.280 -4.349 0.468  1.724  C23  A1H77 20 
A1H77 C24  C21 C 0 1 Y N N N N N 15.489 42.274 39.721 -3.236 0.983  1.056  C24  A1H77 21 
A1H77 C25  C22 C 0 1 Y N N N N N 15.304 41.192 40.807 -3.069 2.209  0.238  C25  A1H77 22 
A1H77 C26  C23 C 0 1 Y N N N N N 16.505 40.368 40.865 -1.756 2.286  -0.219 C26  A1H77 23 
A1H77 C27  C24 C 0 1 Y N N N N N 16.549 39.258 41.785 -1.354 3.345  -1.005 C27  A1H77 24 
A1H77 C28  C25 C 0 1 Y N N N N N 15.456 38.983 42.689 -2.256 4.337  -1.345 C28  A1H77 25 
A1H77 C29  C26 C 0 1 Y N N N N N 14.274 39.822 42.659 -3.563 4.270  -0.896 C29  A1H77 26 
A1H77 C30  C27 C 0 1 Y N N N N N 14.218 40.910 41.719 -3.974 3.214  -0.110 C30  A1H77 27 
A1H77 N04  N1  N 0 1 N N N N N N 18.061 44.145 42.304 4.303  0.561  -0.049 N04  A1H77 28 
A1H77 N17  N2  N 0 1 N N N N N N 19.121 40.726 39.658 -0.520 0.265  -0.808 N17  A1H77 29 
A1H77 O01  O1  O 0 1 N N N N N N 20.694 43.739 39.970 2.108  0.734  -1.931 O01  A1H77 30 
A1H77 H021 H1  H 0 0 N N N N N N 18.664 43.136 40.102 1.765  1.319  0.021  H021 A1H77 31 
A1H77 H031 H2  H 0 0 N N N N N N 20.211 44.248 42.382 2.957  -0.667 0.996  H031 A1H77 32 
A1H77 H032 H3  H 0 0 N N N N N N 19.521 42.650 42.827 3.341  -1.204 -0.657 H032 A1H77 33 
A1H77 H051 H4  H 0 0 N N N N N N 17.558 46.121 43.066 5.721  -0.984 -0.176 H051 A1H77 34 
A1H77 H052 H5  H 0 0 N N N N N N 19.160 46.024 42.259 5.337  -0.447 1.477  H052 A1H77 35 
A1H77 H061 H6  H 0 0 N N N N N N 16.513 45.834 40.567 6.651  1.610  -0.364 H061 A1H77 36 
A1H77 H072 H7  H 0 0 N N N N N N 16.939 48.416 40.049 7.718  2.244  1.848  H072 A1H77 37 
A1H77 H071 H8  H 0 0 N N N N N N 18.279 48.466 41.245 6.913  0.793  2.652  H071 A1H77 38 
A1H77 H082 H9  H 0 0 N N N N N N 18.243 46.502 38.667 8.127  -0.763 1.058  H082 A1H77 39 
A1H77 H081 H10 H 0 0 N N N N N N 19.583 46.552 39.863 8.932  0.689  0.254  H081 A1H77 40 
A1H77 H091 H11 H 0 0 N N N N N N 20.016 41.096 41.575 0.579  -0.813 0.622  H091 A1H77 41 
A1H77 H101 H12 H 0 0 N N N N N N 21.933 42.350 39.604 0.834  -1.396 -2.362 H101 A1H77 42 
A1H77 H102 H13 H 0 0 N N N N N N 21.710 40.589 39.329 1.768  -2.220 -1.090 H102 A1H77 43 
A1H77 H121 H14 H 0 0 N N N N N N 22.265 38.938 41.267 0.604  -3.612 0.589  H121 A1H77 44 
A1H77 H131 H15 H 0 0 N N N N N N 23.679 38.488 43.280 -1.276 -5.155 0.971  H131 A1H77 45 
A1H77 H141 H16 H 0 0 N N N N N N 24.780 40.394 44.489 -3.257 -5.066 -0.488 H141 A1H77 46 
A1H77 H151 H17 H 0 0 N N N N N N 24.433 42.715 43.675 -3.358 -3.435 -2.330 H151 A1H77 47 
A1H77 H161 H18 H 0 0 N N N N N N 23.022 43.165 41.678 -1.482 -1.885 -2.705 H161 A1H77 48 
A1H77 H181 H19 H 0 0 N N N N N N 17.232 40.134 38.892 -0.192 1.391  0.945  H181 A1H77 49 
A1H77 H201 H20 H 0 0 N N N N N N 18.133 42.864 37.521 -0.992 -1.416 1.859  H201 A1H77 50 
A1H77 H211 H21 H 0 0 N N N N N N 16.638 44.742 36.810 -2.962 -2.315 3.031  H211 A1H77 51 
A1H77 H221 H22 H 0 0 N N N N N N 14.385 45.026 37.921 -5.105 -1.110 2.944  H221 A1H77 52 
A1H77 H231 H23 H 0 0 N N N N N N 13.681 43.464 39.746 -5.292 0.993  1.688  H231 A1H77 53 
A1H77 H271 H24 H 0 0 N N N N N N 17.419 38.618 41.798 -0.334 3.400  -1.356 H271 A1H77 54 
A1H77 H281 H25 H 0 0 N N N N N N 15.519 38.158 43.383 -1.940 5.166  -1.962 H281 A1H77 55 
A1H77 H291 H26 H 0 0 N N N N N N 13.450 39.634 43.331 -4.264 5.046  -1.163 H291 A1H77 56 
A1H77 H301 H27 H 0 0 N N N N N N 13.338 41.535 41.694 -4.995 3.165  0.239  H301 A1H77 57 
A1H77 H1   H28 H 0 1 N N N N N N 17.461 43.799 41.583 4.457  0.931  -0.976 H1   A1H77 58 
A1H77 H171 H30 H 0 0 N N N N N N 19.405 40.935 38.722 -0.336 0.837  -1.619 H171 A1H77 59 
A1H77 H011 H32 H 0 0 N N N N N N 20.782 43.425 39.078 2.246  -0.033 -2.503 H011 A1H77 60 
# 
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 
A1H77 C02 O01  SING N N 1  
A1H77 N04 C03  SING N N 2  
A1H77 C05 N04  SING N N 3  
A1H77 C06 C05  SING N N 4  
A1H77 C07 C06  SING N N 5  
A1H77 C08 C07  SING N N 6  
A1H77 C03 C02  SING N N 7  
A1H77 C09 C02  SING N N 8  
A1H77 C11 C10  SING N N 9  
A1H77 C12 C11  DOUB Y N 10 
A1H77 C13 C12  SING Y N 11 
A1H77 C14 C13  DOUB Y N 12 
A1H77 C15 C14  SING Y N 13 
A1H77 C16 C15  DOUB Y N 14 
A1H77 C10 C09  SING N N 15 
A1H77 N17 C09  SING N N 16 
A1H77 C18 N17  SING N N 17 
A1H77 C19 C18  SING N N 18 
A1H77 C20 C19  DOUB Y N 19 
A1H77 C21 C20  SING Y N 20 
A1H77 C22 C21  DOUB Y N 21 
A1H77 C23 C22  SING Y N 22 
A1H77 C24 C23  DOUB Y N 23 
A1H77 C25 C24  SING N N 24 
A1H77 C26 C25  DOUB Y N 25 
A1H77 C27 C26  SING Y N 26 
A1H77 C28 C27  DOUB Y N 27 
A1H77 C29 C28  SING Y N 28 
A1H77 C30 C29  DOUB Y N 29 
A1H77 C06 C08  SING N N 30 
A1H77 C11 C16  SING Y N 31 
A1H77 C18 C26  SING N N 32 
A1H77 C19 C24  SING Y N 33 
A1H77 C25 C30  SING Y N 34 
A1H77 C02 H021 SING N N 35 
A1H77 C03 H031 SING N N 36 
A1H77 C03 H032 SING N N 37 
A1H77 C05 H051 SING N N 38 
A1H77 C05 H052 SING N N 39 
A1H77 C06 H061 SING N N 40 
A1H77 C07 H072 SING N N 41 
A1H77 C07 H071 SING N N 42 
A1H77 C08 H082 SING N N 43 
A1H77 C08 H081 SING N N 44 
A1H77 C09 H091 SING N N 45 
A1H77 C10 H101 SING N N 46 
A1H77 C10 H102 SING N N 47 
A1H77 C12 H121 SING N N 48 
A1H77 C13 H131 SING N N 49 
A1H77 C14 H141 SING N N 50 
A1H77 C15 H151 SING N N 51 
A1H77 C16 H161 SING N N 52 
A1H77 C18 H181 SING N N 53 
A1H77 C20 H201 SING N N 54 
A1H77 C21 H211 SING N N 55 
A1H77 C22 H221 SING N N 56 
A1H77 C23 H231 SING N N 57 
A1H77 C27 H271 SING N N 58 
A1H77 C28 H281 SING N N 59 
A1H77 C29 H291 SING N N 60 
A1H77 C30 H301 SING N N 61 
A1H77 N04 H1   SING N N 62 
A1H77 N17 H171 SING N N 63 
A1H77 O01 H011 SING N N 64 
# 
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 
A1H77 InChI            InChI                1.06  "InChI=1S/C27H30N2O/c30-26(18-28-17-20-14-15-20)25(16-19-8-2-1-3-9-19)29-27-23-12-6-4-10-21(23)22-11-5-7-13-24(22)27/h1-13,20,25-30H,14-18H2" 
A1H77 InChIKey         InChI                1.06  UUSOVXKDONMOKG-UHFFFAOYSA-N                                                                                                                   
A1H77 SMILES_CANONICAL CACTVS               3.385 "O[C@H](CNCC1CC1)[C@@H](Cc2ccccc2)N[C@@H]3c4ccccc4c5ccccc35"                                                                                  
A1H77 SMILES           CACTVS               3.385 "O[CH](CNCC1CC1)[CH](Cc2ccccc2)N[CH]3c4ccccc4c5ccccc35"                                                                                       
A1H77 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H]([C@@H](CNCC2CC2)O)NC3c4ccccc4-c5c3cccc5"                                                                                   
A1H77 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(CNCC2CC2)O)NC3c4ccccc4-c5c3cccc5"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H77 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},3~{S})-1-(cyclopropylmethylamino)-3-(9~{H}-fluoren-9-ylamino)-4-phenyl-butan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H77 "Create component" 2024-04-12 PDBE 
A1H77 "Initial release"  2025-02-05 RCSB 
# 
