data_A1L4F
# 
_chem_comp.id                                    A1L4F 
_chem_comp.name                                  "5-(5-morpholin-4-ylpentylamino)-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 F7 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-26 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        496.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L4F 
_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        9JO4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L4F C1  C1  C 0 1 N N N N N N 116.125 151.950 89.207  10.743 0.158  -0.835 C1  A1L4F 1  
A1L4F C10 C2  C 0 1 N N N N N N 115.279 156.839 93.500  4.351  -1.144 0.192  C10 A1L4F 2  
A1L4F C11 C3  C 0 1 N N N N N N 114.204 157.571 94.264  2.841  -0.899 0.157  C11 A1L4F 3  
A1L4F C13 C4  C 0 1 Y N N N N N 115.494 158.033 96.398  0.740  -2.216 0.098  C13 A1L4F 4  
A1L4F C14 C5  C 0 1 Y N N N N N 115.517 159.393 96.583  0.019  -1.030 0.088  C14 A1L4F 5  
A1L4F C15 C6  C 0 1 Y N N N N N 116.587 159.979 97.227  -1.363 -1.059 0.048  C15 A1L4F 6  
A1L4F C16 C7  C 0 1 Y N N N N N 117.613 159.206 97.705  -2.030 -2.273 0.019  C16 A1L4F 7  
A1L4F C17 C8  C 0 1 Y N N N N N 117.585 157.817 97.514  -1.310 -3.464 0.028  C17 A1L4F 8  
A1L4F C18 C9  C 0 1 Y N N N N N 116.515 157.240 96.867  0.074  -3.434 0.068  C18 A1L4F 9  
A1L4F C20 C10 C 0 1 Y N N N N N 118.917 159.666 99.706  -4.053 -1.113 -0.027 C20 A1L4F 10 
A1L4F C21 C11 C 0 1 Y N N N N N 120.072 160.219 100.214 -4.358 -0.495 -1.232 C21 A1L4F 11 
A1L4F C22 C12 C 0 1 Y N N N N N 120.358 160.163 101.559 -5.038 0.712  -1.238 C22 A1L4F 12 
A1L4F C23 C13 C 0 1 Y N N N N N 119.497 159.558 102.458 -5.413 1.302  -0.043 C23 A1L4F 13 
A1L4F C24 C14 C 0 1 Y N N N N N 118.335 159.011 101.939 -5.109 0.688  1.160  C24 A1L4F 14 
A1L4F C25 C15 C 0 1 Y N N N N N 118.046 159.063 100.593 -4.430 -0.519 1.170  C25 A1L4F 15 
A1L4F C3  C16 C 0 1 N N N N N N 116.202 153.052 87.161  11.008 2.006  0.665  C3  A1L4F 16 
A1L4F C31 C17 C 0 1 N N N N N N 119.808 159.495 103.930 -6.153 2.615  -0.052 C31 A1L4F 17 
A1L4F C4  C18 C 0 1 N N N N N N 115.386 154.124 87.838  9.510  2.307  0.579  C4  A1L4F 18 
A1L4F C6  C19 C 0 1 N N N N N N 115.827 153.171 90.038  9.241  0.440  -0.936 C6  A1L4F 19 
A1L4F C7  C20 C 0 1 N N N N N N 115.287 155.571 89.868  7.330  1.294  0.281  C7  A1L4F 20 
A1L4F C8  C21 C 0 1 N N N N N N 115.807 155.807 91.270  6.595  -0.048 0.254  C8  A1L4F 21 
A1L4F C9  C22 C 0 1 N N N N N N 114.959 156.790 92.027  5.085  0.198  0.219  C9  A1L4F 22 
A1L4F F26 F1  F 0 1 N N N N N N 116.898 158.513 100.164 -4.134 -1.119 2.344  F26 A1L4F 23 
A1L4F F28 F2  F 0 1 N N N N N N 117.454 158.408 102.748 -5.476 1.266  2.325  F28 A1L4F 24 
A1L4F F29 F3  F 0 1 N N N N N N 121.503 160.715 101.985 -5.335 1.314  -2.411 F29 A1L4F 25 
A1L4F F30 F4  F 0 1 N N N N N N 120.944 160.819 99.385  -3.992 -1.070 -2.399 F30 A1L4F 26 
A1L4F F32 F5  F 0 1 N N N N N N 118.712 159.519 104.677 -5.773 3.356  -1.176 F32 A1L4F 27 
A1L4F F33 F6  F 0 1 N N N N N N 120.462 158.392 104.261 -7.530 2.374  -0.095 F33 A1L4F 28 
A1L4F F34 F7  F 0 1 N N N N N N 120.561 160.510 104.331 -5.842 3.333  1.108  F34 A1L4F 29 
A1L4F N12 N1  N 0 1 N N N N N N 114.367 157.432 95.732  2.138  -2.184 0.132  N12 A1L4F 30 
A1L4F N5  N2  N 0 1 N N N N N N 115.947 154.400 89.195  8.779  1.059  0.315  N5  A1L4F 31 
A1L4F O19 O1  O 0 1 N N N N N N 118.701 159.769 98.356  -3.390 -2.300 -0.019 O19 A1L4F 32 
A1L4F O2  O2  O 0 1 N N N N N N 116.945 152.288 88.100  11.433 1.377  -0.546 O2  A1L4F 33 
A1L4F O35 O3  O 0 1 N N N N N N 118.621 157.070 97.990  -1.965 -4.655 -0.000 O35 A1L4F 34 
A1L4F H1  H1  H 0 1 N N N N N N 115.180 151.523 88.840  10.925 -0.562 -0.036 H1  A1L4F 35 
A1L4F H2  H2  H 0 1 N N N N N N 116.646 151.207 89.829  11.101 -0.250 -1.780 H2  A1L4F 36 
A1L4F H3  H3  H 0 1 N N N N N N 115.358 155.812 93.885  4.606  -1.716 1.085  H3  A1L4F 37 
A1L4F H4  H4  H 0 1 N N N N N N 116.238 157.358 93.642  4.649  -1.704 -0.694 H4  A1L4F 38 
A1L4F H5  H5  H 0 1 N N N N N N 114.248 158.638 94.002  2.543  -0.340 1.044  H5  A1L4F 39 
A1L4F H6  H6  H 0 1 N N N N N N 113.224 157.163 93.976  2.587  -0.328 -0.735 H6  A1L4F 40 
A1L4F H7  H7  H 0 1 N N N N N N 114.700 160.002 96.226  0.538  -0.083 0.112  H7  A1L4F 41 
A1L4F H8  H8  H 0 1 N N N N N N 116.616 161.051 97.355  -1.922 -0.135 0.041  H8  A1L4F 42 
A1L4F H9  H9  H 0 1 N N N N N N 116.478 156.170 96.729  0.634  -4.357 0.076  H9  A1L4F 43 
A1L4F H10 H10 H 0 1 N N N N N N 115.525 152.382 86.612  11.559 2.937  0.804  H10 A1L4F 44 
A1L4F H11 H11 H 0 1 N N N N N N 116.900 153.527 86.456  11.198 1.341  1.507  H11 A1L4F 45 
A1L4F H12 H12 H 0 1 N N N N N N 115.418 155.043 87.235  9.170  2.735  1.522  H12 A1L4F 46 
A1L4F H13 H13 H 0 1 N N N N N N 114.344 153.785 87.935  9.326  3.014  -0.229 H13 A1L4F 47 
A1L4F H14 H14 H 0 1 N N N N N N 116.542 153.229 90.872  9.054  1.117  -1.769 H14 A1L4F 48 
A1L4F H15 H15 H 0 1 N N N N N N 114.804 153.100 90.437  8.706  -0.496 -1.099 H15 A1L4F 49 
A1L4F H16 H16 H 0 1 N N N N N N 115.473 156.473 89.267  7.075  1.866  -0.612 H16 A1L4F 50 
A1L4F H17 H17 H 0 1 N N N N N N 114.205 155.382 89.921  7.032  1.854  1.168  H17 A1L4F 51 
A1L4F H18 H18 H 0 1 N N N N N N 115.812 154.850 91.813  6.893  -0.607 -0.632 H18 A1L4F 52 
A1L4F H19 H19 H 0 1 N N N N N N 116.833 156.198 91.207  6.850  -0.619 1.147  H19 A1L4F 53 
A1L4F H20 H20 H 0 1 N N N N N N 115.119 157.791 91.601  4.831  0.769  -0.674 H20 A1L4F 54 
A1L4F H21 H21 H 0 1 N N N N N N 113.903 156.506 91.908  4.787  0.757  1.106  H21 A1L4F 55 
A1L4F H22 H22 H 0 1 N N N N N N 113.546 157.820 96.150  2.642  -3.013 0.139  H22 A1L4F 56 
A1L4F H24 H24 H 0 1 N N N N N N 119.260 157.640 98.402  -2.129 -4.992 -0.891 H24 A1L4F 57 
# 
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 
A1L4F C3  C4  SING N N 1  
A1L4F C3  O2  SING N N 2  
A1L4F C4  N5  SING N N 3  
A1L4F O2  C1  SING N N 4  
A1L4F N5  C7  SING N N 5  
A1L4F N5  C6  SING N N 6  
A1L4F C1  C6  SING N N 7  
A1L4F C7  C8  SING N N 8  
A1L4F C8  C9  SING N N 9  
A1L4F C9  C10 SING N N 10 
A1L4F C10 C11 SING N N 11 
A1L4F C11 N12 SING N N 12 
A1L4F N12 C13 SING N N 13 
A1L4F C13 C14 DOUB Y N 14 
A1L4F C13 C18 SING Y N 15 
A1L4F C14 C15 SING Y N 16 
A1L4F C18 C17 DOUB Y N 17 
A1L4F C15 C16 DOUB Y N 18 
A1L4F C17 C16 SING Y N 19 
A1L4F C17 O35 SING N N 20 
A1L4F C16 O19 SING N N 21 
A1L4F O19 C20 SING N N 22 
A1L4F F30 C21 SING N N 23 
A1L4F C20 C21 DOUB Y N 24 
A1L4F C20 C25 SING Y N 25 
A1L4F F26 C25 SING N N 26 
A1L4F C21 C22 SING Y N 27 
A1L4F C25 C24 DOUB Y N 28 
A1L4F C22 F29 SING N N 29 
A1L4F C22 C23 DOUB Y N 30 
A1L4F C24 C23 SING Y N 31 
A1L4F C24 F28 SING N N 32 
A1L4F C23 C31 SING N N 33 
A1L4F C31 F33 SING N N 34 
A1L4F C31 F34 SING N N 35 
A1L4F C31 F32 SING N N 36 
A1L4F C1  H1  SING N N 37 
A1L4F C1  H2  SING N N 38 
A1L4F C10 H3  SING N N 39 
A1L4F C10 H4  SING N N 40 
A1L4F C11 H5  SING N N 41 
A1L4F C11 H6  SING N N 42 
A1L4F C14 H7  SING N N 43 
A1L4F C15 H8  SING N N 44 
A1L4F C18 H9  SING N N 45 
A1L4F C3  H10 SING N N 46 
A1L4F C3  H11 SING N N 47 
A1L4F C4  H12 SING N N 48 
A1L4F C4  H13 SING N N 49 
A1L4F C6  H14 SING N N 50 
A1L4F C6  H15 SING N N 51 
A1L4F C7  H16 SING N N 52 
A1L4F C7  H17 SING N N 53 
A1L4F C8  H18 SING N N 54 
A1L4F C8  H19 SING N N 55 
A1L4F C9  H20 SING N N 56 
A1L4F C9  H21 SING N N 57 
A1L4F N12 H22 SING N N 58 
A1L4F O35 H24 SING N N 59 
# 
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 
A1L4F InChI            InChI                1.06  "InChI=1S/C22H23F7N2O3/c23-17-16(22(27,28)29)18(24)20(26)21(19(17)25)34-15-5-4-13(12-14(15)32)30-6-2-1-3-7-31-8-10-33-11-9-31/h4-5,12,30,32H,1-3,6-11H2" 
A1L4F InChIKey         InChI                1.06  XFQSUQKGMQJFSR-UHFFFAOYSA-N                                                                                                                              
A1L4F SMILES_CANONICAL CACTVS               3.385 "Oc1cc(NCCCCCN2CCOCC2)ccc1Oc3c(F)c(F)c(c(F)c3F)C(F)(F)F"                                                                                                 
A1L4F SMILES           CACTVS               3.385 "Oc1cc(NCCCCCN2CCOCC2)ccc1Oc3c(F)c(F)c(c(F)c3F)C(F)(F)F"                                                                                                 
A1L4F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NCCCCCN2CCOCC2)O)Oc3c(c(c(c(c3F)F)C(F)(F)F)F)F"                                                                                               
A1L4F SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NCCCCCN2CCOCC2)O)Oc3c(c(c(c(c3F)F)C(F)(F)F)F)F"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1L4F 
_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        "5-(5-morpholin-4-ylpentylamino)-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]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 
A1L4F "Create component" 2024-09-26 PDBJ 
A1L4F "Initial release"  2025-02-26 RCSB 
# 
