data_A1CAE
# 
_chem_comp.id                                    A1CAE 
_chem_comp.name                                  "(1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H28 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-22 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        460.547 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAE 
_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        9OB2 
_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 
A1CAE C11  C1  C 0 1 Y N N N N N 37.252 23.971 -8.343  -0.389  -2.617 -0.052 C11  A1CAE 1  
A1CAE C14  C2  C 0 1 Y N N N N N 37.287 21.693 -8.829  1.388   -1.273 -0.008 C14  A1CAE 2  
A1CAE C15  C3  C 0 1 N N S N N N 37.111 20.181 -8.936  2.271   -0.052 0.029  C15  A1CAE 3  
A1CAE C16  C4  C 0 1 N N N N N N 35.789 19.707 -9.638  3.566   -0.312 -0.767 C16  A1CAE 4  
A1CAE C17  C5  C 0 1 N N R N N N 34.904 18.880 -8.669  4.664   0.420  0.044  C17  A1CAE 5  
A1CAE C19  C6  C 0 1 N N N N N N 32.874 19.205 -7.271  7.030   0.672  -0.135 C19  A1CAE 6  
A1CAE C21  C7  C 0 1 N N N N N N 32.345 21.457 -6.199  9.412   1.124  -0.382 C21  A1CAE 7  
A1CAE C22  C8  C 0 1 N N N N N N 33.417 21.904 -5.214  9.607   1.919  -1.675 C22  A1CAE 8  
A1CAE C23  C9  C 0 1 N N N N N N 31.168 22.434 -6.366  10.667  0.701  0.384  C23  A1CAE 9  
A1CAE C24  C10 C 0 1 N N N N N N 32.223 22.411 -7.427  9.774   1.815  0.934  C24  A1CAE 10 
A1CAE C26  C11 C 0 1 N N N N N N 36.003 18.341 -7.695  4.236   0.159  1.510  C26  A1CAE 11 
A1CAE C27  C12 C 0 1 N N N N N N 37.135 19.410 -7.613  2.697   0.248  1.476  C27  A1CAE 12 
A1CAE C28  C13 C 0 1 Y N N N N N 36.676 22.672 -8.020  0.036   -1.279 -0.021 C28  A1CAE 13 
A1CAE C30  C14 C 0 1 Y N N N N N 37.666 27.799 -5.303  -5.493  -0.875 -1.262 C30  A1CAE 14 
A1CAE C03  C15 C 0 1 N N N N N N 38.913 30.884 -1.499  -9.510  1.429  -0.053 C03  A1CAE 15 
A1CAE C04  C16 C 0 1 Y N N N N N 37.959 28.542 -2.927  -6.767  0.745  -0.044 C04  A1CAE 16 
A1CAE C05  C17 C 0 1 Y N N N N N 36.574 28.293 -2.843  -6.354  0.175  1.145  C05  A1CAE 17 
A1CAE C06  C18 C 0 1 Y N N N N N 35.771 27.826 -3.913  -5.516  -0.924 1.131  C06  A1CAE 18 
A1CAE C07  C19 C 0 1 Y N N N N N 36.277 27.565 -5.199  -5.081  -1.445 -0.072 C07  A1CAE 19 
A1CAE C08  C20 C 0 1 N N N N N N 35.383 27.031 -6.379  -4.157  -2.636 -0.088 C08  A1CAE 20 
A1CAE C09  C21 C 0 1 N N N N N N 35.744 25.616 -6.985  -2.726  -2.162 -0.065 C09  A1CAE 21 
A1CAE C31  C22 C 0 1 Y N N N N N 38.453 28.265 -4.220  -6.336  0.220  -1.248 C31  A1CAE 22 
A1CAE N10  N1  N 0 1 N N N N N N 36.902 25.269 -7.758  -1.719  -3.057 -0.073 N10  A1CAE 23 
A1CAE N12  N2  N 0 1 Y N N N N N 38.191 23.757 -9.337  0.677   -3.382 -0.063 N12  A1CAE 24 
A1CAE N13  N3  N 0 1 Y N N N N N 38.193 22.412 -9.598  1.808   -2.556 -0.033 N13  A1CAE 25 
A1CAE N20  N4  N 0 1 N N N N N N 32.067 20.018 -6.432  8.272   0.204  -0.372 N20  A1CAE 26 
A1CAE O01  O1  O 0 1 N N N N N N 38.457 28.654 -0.305  -7.566  2.812  -1.249 O01  A1CAE 27 
A1CAE O18  O2  O 0 1 N N N N N N 33.867 19.747 -8.107  5.971   -0.153 -0.225 O18  A1CAE 28 
A1CAE O25  O3  O 0 1 N N N N N N 32.734 17.985 -7.303  6.867   1.840  0.160  O25  A1CAE 29 
A1CAE O29  O4  O 0 1 N N N N N N 34.930 24.723 -6.730  -2.481  -0.974 -0.038 O29  A1CAE 30 
A1CAE O32  O5  O 0 1 N N N N N N 40.334 28.756 -1.730  -7.585  2.765  1.225  O32  A1CAE 31 
A1CAE S02  S1  S 0 1 N N N N N N 38.973 29.137 -1.543  -7.842  2.141  -0.026 S02  A1CAE 32 
A1CAE H151 H1  H 0 0 N N N N N N 37.944 19.801 -9.545  1.740   0.804  -0.389 H151 A1CAE 33 
A1CAE H162 H2  H 0 0 N N N N N N 35.225 20.590 -9.974  3.776   -1.381 -0.816 H162 A1CAE 34 
A1CAE H161 H3  H 0 0 N N N N N N 36.048 19.084 -10.507 3.488   0.106  -1.771 H161 A1CAE 35 
A1CAE H171 H4  H 0 0 N N N N N N 34.454 18.036 -9.212  4.659   1.487  -0.176 H171 A1CAE 36 
A1CAE H221 H5  H 0 0 N N N N N N 33.461 23.003 -5.192  8.764   2.596  -1.816 H221 A1CAE 37 
A1CAE H222 H6  H 0 0 N N N N N N 33.172 21.527 -4.210  10.529  2.496  -1.611 H222 A1CAE 38 
A1CAE H223 H7  H 0 0 N N N N N N 34.393 21.505 -5.528  9.666   1.232  -2.519 H223 A1CAE 39 
A1CAE H232 H8  H 0 0 N N N N N N 30.164 22.044 -6.588  10.645  -0.261 0.895  H232 A1CAE 40 
A1CAE H231 H9  H 0 0 N N N N N N 31.084 23.305 -5.700  11.632  0.989  -0.034 H231 A1CAE 41 
A1CAE H242 H10 H 0 0 N N N N N N 31.993 22.000 -8.421  10.151  2.836  0.879  H242 A1CAE 42 
A1CAE H241 H11 H 0 0 N N N N N N 32.914 23.261 -7.533  9.164   1.585  1.807  H241 A1CAE 43 
A1CAE H262 H12 H 0 0 N N N N N N 35.570 18.177 -6.697  4.555   -0.833 1.829  H262 A1CAE 44 
A1CAE H261 H13 H 0 0 N N N N N N 36.410 17.394 -8.078  4.650   0.922  2.169  H261 A1CAE 45 
A1CAE H272 H14 H 0 0 N N N N N N 36.949 20.095 -6.772  2.374   1.249  1.761  H272 A1CAE 46 
A1CAE H271 H15 H 0 0 N N N N N N 38.110 18.919 -7.478  2.266   -0.491 2.153  H271 A1CAE 47 
A1CAE H281 H16 H 0 0 N N N N N N 35.908 22.490 -7.283  -0.603  -0.409 -0.009 H281 A1CAE 48 
A1CAE H301 H17 H 0 0 N N N N N N 38.150 27.615 -6.250  -5.153  -1.283 -2.203 H301 A1CAE 49 
A1CAE H031 H18 H 0 0 N N N N N N 39.306 31.289 -2.443  -9.649  0.797  0.824  H031 A1CAE 50 
A1CAE H032 H19 H 0 0 N N N N N N 37.872 31.212 -1.365  -10.248 2.232  -0.044 H032 A1CAE 51 
A1CAE H033 H20 H 0 0 N N N N N N 39.524 31.251 -0.661  -9.635  0.831  -0.956 H033 A1CAE 52 
A1CAE H051 H21 H 0 0 N N N N N N 36.090 28.471 -1.894  -6.690  0.586  2.086  H051 A1CAE 53 
A1CAE H061 H22 H 0 0 N N N N N N 34.719 27.662 -3.732  -5.194  -1.369 2.061  H061 A1CAE 54 
A1CAE H081 H23 H 0 0 N N N N N N 35.443 27.765 -7.196  -4.348  -3.256 0.788  H081 A1CAE 55 
A1CAE H082 H24 H 0 0 N N N N N N 34.348 26.977 -6.010  -4.331  -3.220 -0.991 H082 A1CAE 56 
A1CAE H311 H25 H 0 0 N N N N N N 39.507 28.419 -4.397  -6.659  0.665  -2.178 H311 A1CAE 57 
A1CAE H101 H26 H 0 0 N N N N N N 37.555 26.009 -7.919  -1.915  -4.007 -0.094 H101 A1CAE 58 
A1CAE H131 H27 H 0 0 N N N N N N 38.791 21.988 -10.278 2.731   -2.854 -0.031 H131 A1CAE 59 
A1CAE H201 H28 H 0 0 N N N N N N 31.278 19.603 -5.979  8.410   -0.742 -0.536 H201 A1CAE 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 
A1CAE S02 O01  DOUB N N 1  
A1CAE C03 S02  SING N N 2  
A1CAE C05 C04  DOUB Y N 3  
A1CAE C06 C05  SING Y N 4  
A1CAE C07 C06  DOUB Y N 5  
A1CAE C09 C08  SING N N 6  
A1CAE C11 N10  SING N N 7  
A1CAE N12 C11  DOUB Y N 8  
A1CAE N13 N12  SING Y N 9  
A1CAE C14 N13  SING Y N 10 
A1CAE C16 C15  SING N N 11 
A1CAE C17 C16  SING N N 12 
A1CAE C19 O18  SING N N 13 
A1CAE C21 N20  SING N N 14 
A1CAE C22 C21  SING N N 15 
A1CAE C23 C21  SING N N 16 
A1CAE C24 C23  SING N N 17 
A1CAE N20 C19  SING N N 18 
A1CAE O25 C19  DOUB N N 19 
A1CAE O18 C17  SING N N 20 
A1CAE C26 C17  SING N N 21 
A1CAE C27 C26  SING N N 22 
A1CAE C15 C14  SING N N 23 
A1CAE C28 C14  DOUB Y N 24 
A1CAE N10 C09  SING N N 25 
A1CAE O29 C09  DOUB N N 26 
A1CAE C08 C07  SING N N 27 
A1CAE C30 C07  SING Y N 28 
A1CAE C31 C30  DOUB Y N 29 
A1CAE C04 S02  SING N N 30 
A1CAE O32 S02  DOUB N N 31 
A1CAE C04 C31  SING Y N 32 
A1CAE C11 C28  SING Y N 33 
A1CAE C15 C27  SING N N 34 
A1CAE C21 C24  SING N N 35 
A1CAE C15 H151 SING N N 36 
A1CAE C16 H162 SING N N 37 
A1CAE C16 H161 SING N N 38 
A1CAE C17 H171 SING N N 39 
A1CAE C22 H221 SING N N 40 
A1CAE C22 H222 SING N N 41 
A1CAE C22 H223 SING N N 42 
A1CAE C23 H232 SING N N 43 
A1CAE C23 H231 SING N N 44 
A1CAE C24 H242 SING N N 45 
A1CAE C24 H241 SING N N 46 
A1CAE C26 H262 SING N N 47 
A1CAE C26 H261 SING N N 48 
A1CAE C27 H272 SING N N 49 
A1CAE C27 H271 SING N N 50 
A1CAE C28 H281 SING N N 51 
A1CAE C30 H301 SING N N 52 
A1CAE C03 H031 SING N N 53 
A1CAE C03 H032 SING N N 54 
A1CAE C03 H033 SING N N 55 
A1CAE C05 H051 SING N N 56 
A1CAE C06 H061 SING N N 57 
A1CAE C08 H081 SING N N 58 
A1CAE C08 H082 SING N N 59 
A1CAE C31 H311 SING N N 60 
A1CAE N10 H101 SING N N 61 
A1CAE N13 H131 SING N N 62 
A1CAE N20 H201 SING N N 63 
# 
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 
A1CAE SMILES           ACDLabs              14.52   "O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C1)Cc1ccc(cc1)S(C)(=O)=O"                                                                                                                                       
A1CAE InChI            InChI                1.06    "InChI=1S/C22H28N4O5S/c1-22(9-10-22)24-21(28)31-16-6-5-15(12-16)18-13-19(26-25-18)23-20(27)11-14-3-7-17(8-4-14)32(2,29)30/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t15-,16-/m1/s1" 
A1CAE InChIKey         InChI                1.06    JJKXCNWITYNPPG-HZPDHXFCSA-N                                                                                                                                                                             
A1CAE SMILES_CANONICAL CACTVS               3.385   "CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3[nH]nc(NC(=O)Cc4ccc(cc4)[S](C)(=O)=O)c3"                                                                                                                           
A1CAE SMILES           CACTVS               3.385   "CC1(CC1)NC(=O)O[CH]2CC[CH](C2)c3[nH]nc(NC(=O)Cc4ccc(cc4)[S](C)(=O)=O)c3"                                                                                                                               
A1CAE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3cc(n[nH]3)NC(=O)Cc4ccc(cc4)S(=O)(=O)C"                                                                                                                             
A1CAE SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O)Cc4ccc(cc4)S(=O)(=O)C"                                                                                                                                       
# 
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 
A1CAE "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate"                  
A1CAE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R},3~{S})-3-[3-[2-(4-methylsulfonylphenyl)ethanoylamino]-1~{H}-pyrazol-5-yl]cyclopentyl] ~{N}-(1-methylcyclopropyl)carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CAE "Create component" 2025-04-22 RCSB 
A1CAE "Initial release"  2025-04-30 RCSB 
# 
