data_A1D6T
# 
_chem_comp.id                                    A1D6T 
_chem_comp.name                                  "~{N}-[3-[1-[[4-[3,4-bis(fluoranyl)phenoxy]phenyl]methyl]piperidin-4-yl]-4-methyl-phenyl]-2-methyl-propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H32 F2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SNAP-94847 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-15 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        478.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6T 
_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        8YNS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D6T C13 C1  C 0 1 N N N N N N 136.553 133.091 112.124 6.103  4.991  -0.230 C13 A1D6T 1  
A1D6T C15 C2  C 0 1 N N N N N N 133.686 133.552 104.051 1.147  -1.927 -0.812 C15 A1D6T 2  
A1D6T C20 C3  C 0 1 N N N N N N 133.965 131.026 101.568 -1.531 -3.862 0.996  C20 A1D6T 3  
A1D6T C21 C4  C 0 1 Y N N N N N 134.386 129.507 101.709 -2.706 -2.993 0.629  C21 A1D6T 4  
A1D6T C22 C5  C 0 1 Y N N N N N 133.820 128.719 102.722 -3.194 -3.001 -0.664 C22 A1D6T 5  
A1D6T C24 C6  C 0 1 Y N N N N N 135.140 126.810 101.958 -4.863 -1.397 -0.043 C24 A1D6T 6  
A1D6T C26 C7  C 0 1 Y N N N N N 135.325 128.947 100.825 -3.299 -2.193 1.589  C26 A1D6T 7  
A1D6T C28 C8  C 0 1 Y N N N N N 135.656 125.086 103.467 -5.753 0.736  -0.342 C28 A1D6T 8  
A1D6T C01 C9  C 0 1 N N N N N N 137.010 136.114 103.596 4.766  -3.562 -1.562 C01 A1D6T 9  
A1D6T C02 C10 C 0 1 Y N N N N N 136.531 135.804 105.026 4.720  -2.172 -0.980 C02 A1D6T 10 
A1D6T C03 C11 C 0 1 Y N N N N N 135.617 134.755 105.253 3.576  -1.728 -0.345 C03 A1D6T 11 
A1D6T C04 C12 C 0 1 Y N N N N N 135.186 134.474 106.554 3.530  -0.455 0.190  C04 A1D6T 12 
A1D6T C05 C13 C 0 1 Y N N N N N 135.667 135.244 107.629 4.636  0.379  0.087  C05 A1D6T 13 
A1D6T C06 C14 C 0 1 Y N N N N N 136.575 136.285 107.399 5.784  -0.071 -0.552 C06 A1D6T 14 
A1D6T C07 C15 C 0 1 Y N N N N N 137.007 136.566 106.099 5.825  -1.347 -1.079 C07 A1D6T 15 
A1D6T C09 C16 C 0 1 N N N N N N 136.229 134.562 110.071 5.246  2.677  0.016  C09 A1D6T 16 
A1D6T C11 C17 C 0 1 N N N N N N 135.761 134.278 111.507 5.310  4.036  0.664  C11 A1D6T 17 
A1D6T C12 C18 C 0 1 N N N N N N 135.886 135.508 112.360 6.000  3.920  2.025  C12 A1D6T 18 
A1D6T C14 C19 C 0 1 N N N N N N 135.092 133.900 104.014 2.376  -2.634 -0.235 C14 A1D6T 19 
A1D6T C16 C20 C 0 1 N N N N N N 133.320 132.740 102.797 -0.080 -2.826 -0.643 C16 A1D6T 20 
A1D6T C18 C21 C 0 1 N N N N N N 135.599 131.908 102.699 0.865  -3.836 1.348  C18 A1D6T 21 
A1D6T C19 C22 C 0 1 N N N N N N 135.910 132.704 103.982 2.120  -2.967 1.238  C19 A1D6T 22 
A1D6T C23 C23 C 0 1 Y N N N N N 134.189 127.379 102.851 -4.271 -2.205 -1.003 C23 A1D6T 23 
A1D6T C25 C24 C 0 1 Y N N N N N 135.699 127.590 100.956 -4.376 -1.395 1.256  C25 A1D6T 24 
A1D6T C29 C25 C 0 1 Y N N N N N 136.735 125.517 104.175 -4.497 1.272  -0.101 C29 A1D6T 25 
A1D6T C30 C26 C 0 1 Y N N N N N 136.864 125.173 105.528 -4.325 2.644  -0.074 C30 A1D6T 26 
A1D6T C31 C27 C 0 1 Y N N N N N 135.914 124.400 106.134 -5.409 3.482  -0.289 C31 A1D6T 27 
A1D6T C32 C28 C 0 1 Y N N N N N 134.824 123.962 105.416 -6.662 2.947  -0.529 C32 A1D6T 28 
A1D6T C33 C29 C 0 1 Y N N N N N 134.694 124.302 104.082 -6.835 1.576  -0.557 C33 A1D6T 29 
A1D6T F34 F1  F 0 1 N N N N N N 136.048 124.068 107.449 -5.241 4.823  -0.263 F34 A1D6T 30 
A1D6T F35 F2  F 0 1 N N N N N N 137.949 125.604 106.248 -3.102 3.167  0.162  F35 A1D6T 31 
A1D6T N08 N1  N 0 1 N N N N N N 135.220 134.965 109.011 4.593  1.669  0.627  N08 A1D6T 32 
A1D6T N17 N2  N 0 1 N N N N N N 134.199 131.589 102.614 -0.284 -3.115 0.783  N17 A1D6T 33 
A1D6T O10 O1  O 0 1 N N N N N N 137.372 134.470 109.798 5.783  2.490  -1.056 O10 A1D6T 34 
A1D6T O27 O2  O 0 1 N N N N N N 135.521 125.435 102.087 -5.923 -0.613 -0.374 O27 A1D6T 35 
A1D6T H1  H1  H 0 1 N N N N N N 136.200 132.908 113.150 5.612  5.073  -1.200 H1  A1D6T 36 
A1D6T H2  H2  H 0 1 N N N N N N 136.394 132.189 111.515 6.149  5.974  0.238  H2  A1D6T 37 
A1D6T H3  H3  H 0 1 N N N N N N 137.625 133.336 112.143 7.114  4.606  -0.367 H3  A1D6T 38 
A1D6T H4  H4  H 0 1 N N N N N N 133.082 134.471 104.081 0.985  -0.988 -0.282 H4  A1D6T 39 
A1D6T H5  H5  H 0 1 N N N N N N 133.482 132.950 104.949 1.307  -1.725 -1.871 H5  A1D6T 40 
A1D6T H6  H6  H 0 1 N N N N N N 134.540 131.496 100.757 -1.606 -4.152 2.044  H6  A1D6T 41 
A1D6T H7  H7  H 0 1 N N N N N N 132.890 131.094 101.343 -1.531 -4.755 0.371  H7  A1D6T 42 
A1D6T H8  H8  H 0 1 N N N N N N 133.099 129.149 103.402 -2.732 -3.630 -1.411 H8  A1D6T 43 
A1D6T H9  H9  H 0 1 N N N N N N 135.761 129.554 100.045 -2.918 -2.191 2.600  H9  A1D6T 44 
A1D6T H10 H10 H 0 1 N N N N N N 136.335 136.850 103.134 4.491  -3.524 -2.616 H10 A1D6T 45 
A1D6T H11 H11 H 0 1 N N N N N N 138.030 136.524 103.632 5.775  -3.964 -1.464 H11 A1D6T 46 
A1D6T H12 H12 H 0 1 N N N N N N 137.007 135.189 103.000 4.066  -4.203 -1.027 H12 A1D6T 47 
A1D6T H13 H13 H 0 1 N N N N N N 134.487 133.670 106.732 2.636  -0.108 0.685  H13 A1D6T 48 
A1D6T H14 H14 H 0 1 N N N N N N 136.942 136.872 108.228 6.646  0.576  -0.633 H14 A1D6T 49 
A1D6T H15 H15 H 0 1 N N N N N N 137.707 137.370 105.923 6.720  -1.698 -1.572 H15 A1D6T 50 
A1D6T H16 H16 H 0 1 N N N N N N 134.700 133.989 111.467 4.300  4.421  0.800  H16 A1D6T 51 
A1D6T H17 H17 H 0 1 N N N N N N 135.546 135.282 113.382 6.046  4.903  2.494  H17 A1D6T 52 
A1D6T H18 H18 H 0 1 N N N N N N 136.937 135.831 112.386 5.435  3.240  2.662  H18 A1D6T 53 
A1D6T H19 H19 H 0 1 N N N N N N 135.266 136.312 111.937 7.010  3.535  1.888  H19 A1D6T 54 
A1D6T H20 H20 H 0 1 N N N N N N 135.289 134.490 103.107 2.562  -3.553 -0.790 H20 A1D6T 55 
A1D6T H21 H21 H 0 1 N N N N N N 133.401 133.393 101.915 -0.959 -2.319 -1.040 H21 A1D6T 56 
A1D6T H22 H22 H 0 1 N N N N N N 132.284 132.383 102.895 0.077  -3.760 -1.184 H22 A1D6T 57 
A1D6T H23 H23 H 0 1 N N N N N N 136.180 130.974 102.706 1.018  -4.765 0.798  H23 A1D6T 58 
A1D6T H24 H24 H 0 1 N N N N N N 135.884 132.511 101.824 0.672  -4.063 2.397  H24 A1D6T 59 
A1D6T H25 H25 H 0 1 N N N N N N 135.688 132.083 104.862 2.975  -3.508 1.643  H25 A1D6T 60 
A1D6T H26 H26 H 0 1 N N N N N N 136.973 132.986 103.991 1.973  -2.044 1.799  H26 A1D6T 61 
A1D6T H27 H27 H 0 1 N N N N N N 133.752 126.772 103.630 -4.650 -2.211 -2.014 H27 A1D6T 62 
A1D6T H28 H28 H 0 1 N N N N N N 136.420 127.160 100.276 -4.839 -0.771 2.006  H28 A1D6T 63 
A1D6T H29 H29 H 0 1 N N N N N N 137.490 126.123 103.696 -3.653 0.618  0.067  H29 A1D6T 64 
A1D6T H30 H30 H 0 1 N N N N N N 134.071 123.353 105.894 -7.505 3.601  -0.696 H30 A1D6T 65 
A1D6T H31 H31 H 0 1 N N N N N N 133.840 123.955 103.518 -7.814 1.160  -0.745 H31 A1D6T 66 
A1D6T H32 H32 H 0 1 N N N N N N 134.251 135.042 109.247 4.094  1.838  1.441  H32 A1D6T 67 
# 
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 
A1D6T C26 C25 DOUB Y N 1  
A1D6T C26 C21 SING Y N 2  
A1D6T C25 C24 SING Y N 3  
A1D6T C20 C21 SING N N 4  
A1D6T C20 N17 SING N N 5  
A1D6T C21 C22 DOUB Y N 6  
A1D6T C24 O27 SING N N 7  
A1D6T C24 C23 DOUB Y N 8  
A1D6T O27 C28 SING N N 9  
A1D6T N17 C18 SING N N 10 
A1D6T N17 C16 SING N N 11 
A1D6T C18 C19 SING N N 12 
A1D6T C22 C23 SING Y N 13 
A1D6T C16 C15 SING N N 14 
A1D6T C28 C33 DOUB Y N 15 
A1D6T C28 C29 SING Y N 16 
A1D6T C01 C02 SING N N 17 
A1D6T C19 C14 SING N N 18 
A1D6T C14 C15 SING N N 19 
A1D6T C14 C03 SING N N 20 
A1D6T C33 C32 SING Y N 21 
A1D6T C29 C30 DOUB Y N 22 
A1D6T C02 C03 DOUB Y N 23 
A1D6T C02 C07 SING Y N 24 
A1D6T C03 C04 SING Y N 25 
A1D6T C32 C31 DOUB Y N 26 
A1D6T C30 C31 SING Y N 27 
A1D6T C30 F35 SING N N 28 
A1D6T C07 C06 DOUB Y N 29 
A1D6T C31 F34 SING N N 30 
A1D6T C04 C05 DOUB Y N 31 
A1D6T C06 C05 SING Y N 32 
A1D6T C05 N08 SING N N 33 
A1D6T N08 C09 SING N N 34 
A1D6T O10 C09 DOUB N N 35 
A1D6T C09 C11 SING N N 36 
A1D6T C11 C13 SING N N 37 
A1D6T C11 C12 SING N N 38 
A1D6T C13 H1  SING N N 39 
A1D6T C13 H2  SING N N 40 
A1D6T C13 H3  SING N N 41 
A1D6T C15 H4  SING N N 42 
A1D6T C15 H5  SING N N 43 
A1D6T C20 H6  SING N N 44 
A1D6T C20 H7  SING N N 45 
A1D6T C22 H8  SING N N 46 
A1D6T C26 H9  SING N N 47 
A1D6T C01 H10 SING N N 48 
A1D6T C01 H11 SING N N 49 
A1D6T C01 H12 SING N N 50 
A1D6T C04 H13 SING N N 51 
A1D6T C06 H14 SING N N 52 
A1D6T C07 H15 SING N N 53 
A1D6T C11 H16 SING N N 54 
A1D6T C12 H17 SING N N 55 
A1D6T C12 H18 SING N N 56 
A1D6T C12 H19 SING N N 57 
A1D6T C14 H20 SING N N 58 
A1D6T C16 H21 SING N N 59 
A1D6T C16 H22 SING N N 60 
A1D6T C18 H23 SING N N 61 
A1D6T C18 H24 SING N N 62 
A1D6T C19 H25 SING N N 63 
A1D6T C19 H26 SING N N 64 
A1D6T C23 H27 SING N N 65 
A1D6T C25 H28 SING N N 66 
A1D6T C29 H29 SING N N 67 
A1D6T C32 H30 SING N N 68 
A1D6T C33 H31 SING N N 69 
A1D6T N08 H32 SING N N 70 
# 
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 
A1D6T InChI            InChI                1.06  "InChI=1S/C29H32F2N2O2/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)" 
A1D6T InChIKey         InChI                1.06  VMLZFUVIKCGATC-UHFFFAOYSA-N                                                                                                                                                        
A1D6T SMILES_CANONICAL CACTVS               3.385 "CC(C)C(=O)Nc1ccc(C)c(c1)C2CCN(CC2)Cc3ccc(Oc4ccc(F)c(F)c4)cc3"                                                                                                                     
A1D6T SMILES           CACTVS               3.385 "CC(C)C(=O)Nc1ccc(C)c(c1)C2CCN(CC2)Cc3ccc(Oc4ccc(F)c(F)c4)cc3"                                                                                                                     
A1D6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C2CCN(CC2)Cc3ccc(cc3)Oc4ccc(c(c4)F)F)NC(=O)C(C)C"                                                                                                                       
A1D6T SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C2CCN(CC2)Cc3ccc(cc3)Oc4ccc(c(c4)F)F)NC(=O)C(C)C"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1D6T 
_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        "~{N}-[3-[1-[[4-[3,4-bis(fluoranyl)phenoxy]phenyl]methyl]piperidin-4-yl]-4-methyl-phenyl]-2-methyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6T "Create component" 2024-03-15 PDBC 
A1D6T "Initial release"  2024-12-18 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D6T 
_pdbx_chem_comp_synonyms.name         SNAP-94847 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
