data_A1CEQ
# 
_chem_comp.id                                    A1CEQ 
_chem_comp.name                                  "(2P)-N-[5-(cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxypyridin-4-yl]-4-[(4-hydroxyoxan-4-yl)ethynyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H24 F2 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-30 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        550.576 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEQ 
_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        9OSY 
_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 
A1CEQ C01  C1  C 0 1 N N N N N N 167.765 176.744 148.005 0.916  -1.325 3.585  C01  A1CEQ 1  
A1CEQ C03  C2  C 0 1 Y N N N N N 168.125 177.270 150.319 -0.088 -1.801 1.484  C03  A1CEQ 2  
A1CEQ C04  C3  C 0 1 Y N N N N N 166.775 177.612 150.437 0.300  -3.122 1.647  C04  A1CEQ 3  
A1CEQ C06  C4  C 0 1 Y N N N N N 167.065 178.242 152.643 -0.642 -3.727 -0.370 C06  A1CEQ 4  
A1CEQ C07  C5  C 0 1 Y N N N N N 168.422 177.930 152.609 -1.068 -2.437 -0.615 C07  A1CEQ 5  
A1CEQ C08  C6  C 0 1 Y N N N N N 168.970 177.441 151.424 -0.792 -1.441 0.324  C08  A1CEQ 6  
A1CEQ C09  C7  C 0 1 Y N N N N N 170.478 177.092 151.380 -1.230 -0.043 0.103  C09  A1CEQ 7  
A1CEQ C10  C8  C 0 1 Y N N N N N 170.977 176.155 152.280 -2.583 0.265  0.060  C10  A1CEQ 8  
A1CEQ C11  C9  C 0 1 Y N N N N N 172.328 175.820 152.269 -2.989 1.583  -0.149 C11  A1CEQ 9  
A1CEQ C12  C10 C 0 1 Y N N N N N 173.187 176.431 151.357 -2.037 2.593  -0.314 C12  A1CEQ 10 
A1CEQ C13  C11 C 0 1 Y N N N N N 172.692 177.379 150.453 -0.694 2.295  -0.273 C13  A1CEQ 11 
A1CEQ C14  C12 C 0 1 Y N N N N N 171.336 177.706 150.464 -0.275 0.980  -0.058 C14  A1CEQ 12 
A1CEQ C15  C13 C 0 1 N N N N N N 170.760 178.753 149.489 1.164  0.662  -0.013 C15  A1CEQ 13 
A1CEQ C18  C14 C 0 1 Y N N N N N 169.937 181.148 149.172 3.431  1.340  -0.137 C18  A1CEQ 14 
A1CEQ C21  C15 C 0 1 Y N N N N N 169.392 182.897 147.536 5.897  1.159  -0.120 C21  A1CEQ 15 
A1CEQ C23  C16 C 0 1 N N N N N N 169.370 183.911 146.395 7.325  1.262  -0.145 C23  A1CEQ 16 
A1CEQ C24  C17 C 0 1 N N N N N N 169.297 184.714 145.520 8.496  1.345  -0.165 C24  A1CEQ 17 
A1CEQ C25  C18 C 0 1 N N N N N N 169.174 185.769 144.420 9.964  1.450  -0.191 C25  A1CEQ 18 
A1CEQ C26  C19 C 0 1 N N N N N N 169.854 187.110 144.732 10.768 0.167  0.024  C26  A1CEQ 19 
A1CEQ C27  C20 C 0 1 N N N N N N 170.487 186.162 143.723 10.698 0.802  -1.366 C27  A1CEQ 20 
A1CEQ C28  C21 C 0 1 N N N N N N 172.846 174.773 153.275 -4.384 1.902  -0.194 C28  A1CEQ 21 
A1CEQ C29  C22 C 0 1 N N N N N N 173.228 173.955 154.069 -5.528 2.164  -0.231 C29  A1CEQ 22 
A1CEQ C30  C23 C 0 1 N N N N N N 173.709 172.905 155.097 -6.963 2.491  -0.277 C30  A1CEQ 23 
A1CEQ C32  C24 C 0 1 N N N N N N 172.794 172.897 156.245 -7.630 1.711  -1.414 C32  A1CEQ 24 
A1CEQ C33  C25 C 0 1 N N N N N N 171.425 172.282 155.921 -7.517 0.211  -1.128 C33  A1CEQ 25 
A1CEQ C35  C26 C 0 1 N N N N N N 172.453 170.957 154.105 -7.508 0.590  1.244  C35  A1CEQ 26 
A1CEQ C36  C27 C 0 1 N N N N N N 173.814 171.580 154.431 -7.620 2.104  1.051  C36  A1CEQ 27 
A1CEQ C37  C28 C 0 1 N N N N N N 166.461 178.787 153.944 -0.935 -4.809 -1.378 C37  A1CEQ 28 
A1CEQ F38  F1  F 0 1 N N N N N N 166.927 178.051 154.994 -1.065 -6.036 -0.719 F38  A1CEQ 29 
A1CEQ F39  F2  F 0 1 N N N N N N 165.102 178.676 153.897 -2.126 -4.511 -2.048 F39  A1CEQ 30 
A1CEQ N05  N1  N 0 1 Y N N N N N 166.292 178.078 151.582 0.017  -4.027 0.732  N05  A1CEQ 31 
A1CEQ N17  N2  N 0 1 N N N N N N 170.507 180.095 150.005 2.076  1.640  -0.179 N17  A1CEQ 32 
A1CEQ N19  N3  N 0 1 Y N N N N N 168.704 181.674 149.412 3.950  0.159  0.055  N19  A1CEQ 33 
A1CEQ N20  N4  N 0 1 Y N N N N N 168.367 182.730 148.427 5.207  0.066  0.064  N20  A1CEQ 34 
A1CEQ O02  O1  O 0 1 N N N N N N 168.652 176.778 149.105 0.202  -0.873 2.432  O02  A1CEQ 35 
A1CEQ O16  O2  O 0 1 N N N N N N 170.515 178.481 148.364 1.528  -0.484 0.174  O16  A1CEQ 36 
A1CEQ O31  O3  O 0 1 N N N N N N 175.046 173.287 155.573 -7.125 3.894  -0.500 O31  A1CEQ 37 
A1CEQ O34  O4  O 0 1 N N N N N N 171.511 170.975 155.233 -8.121 -0.078 0.135  O34  A1CEQ 38 
A1CEQ S22  S1  S 0 1 Y N N N N N 170.618 181.874 147.879 4.756  2.487  -0.340 S22  A1CEQ 39 
A1CEQ H013 H1  H 0 0 N N N N N N 168.288 176.344 147.124 1.082  -0.487 4.261  H013 A1CEQ 40 
A1CEQ H012 H2  H 0 0 N N N N N N 166.907 176.099 148.246 0.334  -2.093 4.095  H012 A1CEQ 41 
A1CEQ H011 H3  H 0 0 N N N N N N 167.409 177.762 147.790 1.876  -1.740 3.278  H011 A1CEQ 42 
A1CEQ H041 H4  H 0 0 N N N N N N 166.118 177.496 149.588 0.842  -3.412 2.535  H041 A1CEQ 43 
A1CEQ H071 H5  H 0 0 N N N N N N 169.039 178.065 153.485 -1.607 -2.202 -1.521 H071 A1CEQ 44 
A1CEQ H101 H6  H 0 0 N N N N N N 170.313 175.685 152.990 -3.319 -0.514 0.187  H101 A1CEQ 45 
A1CEQ H121 H7  H 0 0 N N N N N N 174.236 176.173 151.348 -2.356 3.612  -0.476 H121 A1CEQ 46 
A1CEQ H131 H8  H 0 0 N N N N N N 173.358 177.856 149.749 0.037  3.080  -0.396 H131 A1CEQ 47 
A1CEQ H251 H9  H 0 0 N N N N N N 168.250 185.787 143.823 10.376 2.376  0.212  H251 A1CEQ 48 
A1CEQ H262 H10 H 0 0 N N N N N N 170.331 187.269 145.710 11.709 0.247  0.567  H262 A1CEQ 49 
A1CEQ H261 H11 H 0 0 N N N N N N 169.397 188.050 144.390 10.210 -0.756 0.184  H261 A1CEQ 50 
A1CEQ H271 H12 H 0 0 N N N N N N 171.420 185.637 143.973 10.094 0.298  -2.121 H271 A1CEQ 51 
A1CEQ H272 H13 H 0 0 N N N N N N 170.486 186.418 142.653 11.594 1.301  -1.737 H272 A1CEQ 52 
A1CEQ H322 H14 H 0 0 N N N N N N 173.256 172.315 157.056 -8.681 1.991  -1.480 H322 A1CEQ 53 
A1CEQ H321 H15 H 0 0 N N N N N N 172.642 173.934 156.578 -7.132 1.941  -2.356 H321 A1CEQ 54 
A1CEQ H332 H16 H 0 0 N N N N N N 170.874 172.980 155.274 -8.028 -0.348 -1.911 H332 A1CEQ 55 
A1CEQ H331 H17 H 0 0 N N N N N N 170.874 172.144 156.863 -6.466 -0.076 -1.102 H331 A1CEQ 56 
A1CEQ H351 H18 H 0 0 N N N N N N 172.006 171.516 153.270 -6.456 0.307  1.301  H351 A1CEQ 57 
A1CEQ H352 H19 H 0 0 N N N N N N 172.613 169.912 153.802 -8.011 0.303  2.167  H352 A1CEQ 58 
A1CEQ H362 H20 H 0 0 N N N N N N 174.360 170.896 155.097 -7.115 2.615  1.871  H362 A1CEQ 59 
A1CEQ H361 H21 H 0 0 N N N N N N 174.375 171.704 153.493 -8.671 2.392  1.033  H361 A1CEQ 60 
A1CEQ H371 H22 H 0 0 N N N N N N 166.760 179.841 154.047 -0.118 -4.867 -2.096 H371 A1CEQ 61 
A1CEQ H171 H23 H 0 0 N N N N N N 170.731 180.298 150.958 1.786  2.553  -0.328 H171 A1CEQ 62 
A1CEQ H311 H24 H 0 0 N N N N N N 175.352 172.648 156.206 -6.728 4.449  0.184  H311 A1CEQ 63 
# 
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 
A1CEQ C27 C25  SING N N 1  
A1CEQ C27 C26  SING N N 2  
A1CEQ C25 C26  SING N N 3  
A1CEQ C25 C24  SING N N 4  
A1CEQ C24 C23  TRIP N N 5  
A1CEQ C23 C21  SING N N 6  
A1CEQ C21 S22  SING Y N 7  
A1CEQ C21 N20  DOUB Y N 8  
A1CEQ S22 C18  SING Y N 9  
A1CEQ C01 O02  SING N N 10 
A1CEQ O16 C15  DOUB N N 11 
A1CEQ N20 N19  SING Y N 12 
A1CEQ O02 C03  SING N N 13 
A1CEQ C18 N19  DOUB Y N 14 
A1CEQ C18 N17  SING N N 15 
A1CEQ C15 N17  SING N N 16 
A1CEQ C15 C14  SING N N 17 
A1CEQ C03 C04  DOUB Y N 18 
A1CEQ C03 C08  SING Y N 19 
A1CEQ C04 N05  SING Y N 20 
A1CEQ C13 C14  DOUB Y N 21 
A1CEQ C13 C12  SING Y N 22 
A1CEQ C14 C09  SING Y N 23 
A1CEQ C12 C11  DOUB Y N 24 
A1CEQ C09 C08  SING N N 25 
A1CEQ C09 C10  DOUB Y N 26 
A1CEQ C08 C07  DOUB Y N 27 
A1CEQ N05 C06  DOUB Y N 28 
A1CEQ C11 C10  SING Y N 29 
A1CEQ C11 C28  SING N N 30 
A1CEQ C07 C06  SING Y N 31 
A1CEQ C06 C37  SING N N 32 
A1CEQ C28 C29  TRIP N N 33 
A1CEQ F39 C37  SING N N 34 
A1CEQ C37 F38  SING N N 35 
A1CEQ C29 C30  SING N N 36 
A1CEQ C35 C36  SING N N 37 
A1CEQ C35 O34  SING N N 38 
A1CEQ C36 C30  SING N N 39 
A1CEQ C30 O31  SING N N 40 
A1CEQ C30 C32  SING N N 41 
A1CEQ O34 C33  SING N N 42 
A1CEQ C33 C32  SING N N 43 
A1CEQ C01 H013 SING N N 44 
A1CEQ C01 H012 SING N N 45 
A1CEQ C01 H011 SING N N 46 
A1CEQ C04 H041 SING N N 47 
A1CEQ C07 H071 SING N N 48 
A1CEQ C10 H101 SING N N 49 
A1CEQ C12 H121 SING N N 50 
A1CEQ C13 H131 SING N N 51 
A1CEQ C25 H251 SING N N 52 
A1CEQ C26 H262 SING N N 53 
A1CEQ C26 H261 SING N N 54 
A1CEQ C27 H271 SING N N 55 
A1CEQ C27 H272 SING N N 56 
A1CEQ C32 H322 SING N N 57 
A1CEQ C32 H321 SING N N 58 
A1CEQ C33 H332 SING N N 59 
A1CEQ C33 H331 SING N N 60 
A1CEQ C35 H351 SING N N 61 
A1CEQ C35 H352 SING N N 62 
A1CEQ C36 H362 SING N N 63 
A1CEQ C36 H361 SING N N 64 
A1CEQ C37 H371 SING N N 65 
A1CEQ N17 H171 SING N N 66 
A1CEQ O31 H311 SING N N 67 
# 
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 
A1CEQ SMILES           ACDLabs              14.52   "O=C(Nc1nnc(C#CC2CC2)s1)c1ccc(C#CC2(O)CCOCC2)cc1c1cc(ncc1OC)C(F)F"                                                                                                                                  
A1CEQ InChI            InChI                1.06    "InChI=1S/C28H24F2N4O4S/c1-37-23-16-31-22(25(29)30)15-21(23)20-14-18(8-9-28(36)10-12-38-13-11-28)4-6-19(20)26(35)32-27-34-33-24(39-27)7-5-17-2-3-17/h4,6,14-17,25,36H,2-3,10-13H2,1H3,(H,32,34,35)" 
A1CEQ InChIKey         InChI                1.06    FAOXGYBYXKFHBO-UHFFFAOYSA-N                                                                                                                                                                         
A1CEQ SMILES_CANONICAL CACTVS               3.385   "COc1cnc(cc1c2cc(ccc2C(=O)Nc3sc(nn3)C#CC4CC4)C#CC5(O)CCOCC5)C(F)F"                                                                                                                                  
A1CEQ SMILES           CACTVS               3.385   "COc1cnc(cc1c2cc(ccc2C(=O)Nc3sc(nn3)C#CC4CC4)C#CC5(O)CCOCC5)C(F)F"                                                                                                                                  
A1CEQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cnc(cc1c2cc(ccc2C(=O)Nc3nnc(s3)C#CC4CC4)C#CC5(CCOCC5)O)C(F)F"                                                                                                                                  
A1CEQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cnc(cc1c2cc(ccc2C(=O)Nc3nnc(s3)C#CC4CC4)C#CC5(CCOCC5)O)C(F)F"                                                                                                                                  
# 
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 
A1CEQ "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-N-[5-(cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxypyridin-4-yl]-4-[(4-hydroxyoxan-4-yl)ethynyl]benzamide"           
A1CEQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[2-[bis(fluoranyl)methyl]-5-methoxy-pyridin-4-yl]-~{N}-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(4-oxidanyloxan-4-yl)ethynyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CEQ "Create component" 2025-05-30 RCSB 
A1CEQ "Initial release"  2025-09-17 RCSB 
# 
