data_A1CAG
# 
_chem_comp.id                                    A1CAG 
_chem_comp.name                                  "(1R,3R)-3-{3-[3-(pyridin-3-yl)propanamido]-1H-pyrazol-5-yl}cyclopentyl (1-methylcyclopropyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N5 O3" 
_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                        397.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAG 
_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        9OB5 
_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 
A1CAG C11  C1  C 0 1 N N S N N N 37.368 20.278 -8.647  -1.405  0.546  0.086  C11  A1CAG 1  
A1CAG C12  C2  C 0 1 N N N N N N 36.251 19.814 -9.542  -2.610  -0.181 0.716  C12  A1CAG 2  
A1CAG C13  C3  C 0 1 Y N N N N N 37.485 21.832 -8.620  -0.277  -0.427 -0.145 C13  A1CAG 3  
A1CAG C14  C4  C 0 1 Y N N N N N 36.778 22.830 -7.894  1.044   -0.152 -0.054 C14  A1CAG 4  
A1CAG C15  C5  C 0 1 Y N N N N N 37.284 24.144 -8.222  1.750   -1.330 -0.344 C15  A1CAG 5  
A1CAG C17  C6  C 0 1 N N N N N N 35.803 25.697 -6.705  3.932   -0.414 -0.076 C17  A1CAG 6  
A1CAG C18  C7  C 0 1 N N N N N N 35.384 27.188 -6.186  5.431   -0.566 -0.090 C18  A1CAG 7  
A1CAG C19  C8  C 0 1 N N N N N N 35.326 27.399 -4.602  6.083   0.772  0.262  C19  A1CAG 8  
A1CAG C20  C9  C 0 1 Y N N N N N 36.646 27.784 -3.859  7.582   0.621  0.247  C20  A1CAG 9  
A1CAG C21  C10 C 0 1 Y N N N N N 37.888 27.894 -4.545  8.259   0.250  1.393  C21  A1CAG 10 
A1CAG C23  C11 C 0 1 Y N N N N N 39.113 28.472 -2.630  10.286  0.325  0.299  C23  A1CAG 11 
A1CAG C24  C12 C 0 1 Y N N N N N 37.953 28.395 -1.840  9.677   0.693  -0.886 C24  A1CAG 12 
A1CAG C25  C13 C 0 1 Y N N N N N 36.741 28.053 -2.469  8.299   0.846  -0.919 C25  A1CAG 13 
A1CAG C01  C14 C 0 1 N N N N N N 33.431 21.564 -5.066  -8.984  0.776  -1.130 C01  A1CAG 14 
A1CAG C02  C15 C 0 1 N N N N N N 32.394 21.258 -6.176  -8.640  0.039  0.166  C02  A1CAG 15 
A1CAG C03  C16 C 0 1 N N N N N N 32.266 22.313 -7.274  -9.779  -0.673 0.897  C03  A1CAG 16 
A1CAG C04  C17 C 0 1 N N N N N N 31.211 22.264 -6.217  -9.188  0.615  1.473  C04  A1CAG 17 
A1CAG C06  C18 C 0 1 N N N N N N 32.997 19.136 -7.453  -6.207  0.180  0.167  C06  A1CAG 18 
A1CAG C08  C19 C 0 1 N N R N N N 35.141 19.021 -8.686  -3.843  0.490  0.062  C08  A1CAG 19 
A1CAG C09  C20 C 0 1 N N N N N N 35.928 18.492 -7.534  -3.374  0.720  -1.396 C09  A1CAG 20 
A1CAG C10  C21 C 0 1 N N N N N N 37.053 19.537 -7.295  -1.890  1.119  -1.257 C10  A1CAG 21 
A1CAG N05  N1  N 0 1 N N N N N N 32.093 19.844 -6.560  -7.315  -0.586 0.204  N05  A1CAG 22 
A1CAG N16  N2  N 0 1 N N N N N N 36.855 25.475 -7.714  3.145   -1.471 -0.358 N16  A1CAG 23 
A1CAG N22  N3  N 0 1 Y N N N N N 39.078 28.223 -3.969  9.571   0.115  1.387  N22  A1CAG 24 
A1CAG N27  N4  N 0 1 Y N N N N N 38.315 23.927 -9.151  0.877   -2.276 -0.599 N27  A1CAG 25 
A1CAG N28  N5  N 0 1 Y N N N N N 38.400 22.560 -9.355  -0.407  -1.730 -0.474 N28  A1CAG 26 
A1CAG O07  O1  O 0 1 N N N N N N 34.099 19.860 -8.085  -4.992  -0.396 0.099  O07  A1CAG 27 
A1CAG O26  O2  O 0 1 N N N N N N 35.226 24.766 -6.243  3.434   0.659  0.191  O26  A1CAG 28 
A1CAG O29  O3  O 0 1 N N N N N N 32.888 17.976 -7.717  -6.305  1.391  0.196  O29  A1CAG 29 
A1CAG H111 H1  H 0 0 N N N N N N 38.316 19.876 -9.035  -1.072  1.353  0.739  H111 A1CAG 30 
A1CAG H122 H2  H 0 0 N N N N N N 35.784 20.687 -10.022 -2.583  -1.244 0.477  H122 A1CAG 31 
A1CAG H121 H3  H 0 0 N N N N N N 36.659 19.146 -10.315 -2.622  -0.035 1.796  H121 A1CAG 32 
A1CAG H141 H4  H 0 0 N N N N N N 35.977 22.634 -7.197  1.478   0.805  0.196  H141 A1CAG 33 
A1CAG H182 H5  H 0 0 N N N N N N 34.387 27.415 -6.591  5.728   -1.318 0.641  H182 A1CAG 34 
A1CAG H181 H6  H 0 0 N N N N N N 36.116 27.902 -6.592  5.755   -0.878 -1.084 H181 A1CAG 35 
A1CAG H191 H7  H 0 0 N N N N N N 34.596 28.199 -4.406  5.787   1.524  -0.470 H191 A1CAG 36 
A1CAG H192 H8  H 0 0 N N N N N N 34.966 26.458 -4.161  5.759   1.084  1.255  H192 A1CAG 37 
A1CAG H211 H9  H 0 0 N N N N N N 37.887 27.701 -5.608  7.708   0.069  2.303  H211 A1CAG 38 
A1CAG H231 H10 H 0 0 N N N N N N 40.052 28.734 -2.166  11.358  0.205  0.333  H231 A1CAG 39 
A1CAG H241 H11 H 0 0 N N N N N N 37.991 28.593 -0.779  10.267  0.865  -1.774 H241 A1CAG 40 
A1CAG H251 H12 H 0 0 N N N N N N 35.846 27.993 -1.868  7.796   1.132  -1.831 H251 A1CAG 41 
A1CAG H012 H13 H 0 0 N N N N N N 33.438 20.743 -4.334  -8.679  1.819  -1.047 H012 A1CAG 42 
A1CAG H011 H14 H 0 0 N N N N N N 34.430 21.664 -5.515  -8.459  0.309  -1.964 H011 A1CAG 43 
A1CAG H013 H15 H 0 0 N N N N N N 33.161 22.503 -4.561  -10.059 0.724  -1.303 H013 A1CAG 44 
A1CAG H032 H16 H 0 0 N N N N N N 32.023 22.004 -8.301  -10.774 -0.617 0.456  H032 A1CAG 45 
A1CAG H031 H17 H 0 0 N N N N N N 32.970 23.158 -7.302  -9.544  -1.607 1.408  H031 A1CAG 46 
A1CAG H041 H18 H 0 0 N N N N N N 31.146 23.067 -5.468  -8.563  0.529  2.362  H041 A1CAG 47 
A1CAG H042 H19 H 0 0 N N N N N N 30.199 21.912 -6.466  -9.793  1.519  1.410  H042 A1CAG 48 
A1CAG H081 H20 H 0 0 N N N N N N 34.714 18.207 -9.291  -4.072  1.437  0.551  H081 A1CAG 49 
A1CAG H092 H21 H 0 0 N N N N N N 35.291 18.400 -6.642  -3.470  -0.197 -1.977 H092 A1CAG 50 
A1CAG H091 H22 H 0 0 N N N N N N 36.359 17.510 -7.780  -3.945  1.525  -1.858 H091 A1CAG 51 
A1CAG H102 H23 H 0 0 N N N N N N 36.722 20.269 -6.543  -1.793  2.205  -1.256 H102 A1CAG 52 
A1CAG H101 H24 H 0 0 N N N N N N 37.959 19.027 -6.936  -1.311  0.693  -2.076 H101 A1CAG 53 
A1CAG H051 H25 H 0 0 N N N N N N 31.276 19.389 -6.205  -7.236  -1.552 0.257  H051 A1CAG 54 
A1CAG H161 H26 H 0 0 N N N N N N 37.316 26.281 -8.085  3.543   -2.330 -0.571 H161 A1CAG 55 
A1CAG H281 H27 H 0 0 N N N N N N 39.062 22.140 -9.976  -1.243  -2.205 -0.603 H281 A1CAG 56 
# 
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 
A1CAG C02 C01  SING N N 1  
A1CAG C04 C03  SING N N 2  
A1CAG C03 C02  SING N N 3  
A1CAG N05 C02  SING N N 4  
A1CAG C06 N05  SING N N 5  
A1CAG C08 O07  SING N N 6  
A1CAG C09 C08  SING N N 7  
A1CAG C10 C09  SING N N 8  
A1CAG C11 C10  SING N N 9  
A1CAG C12 C11  SING N N 10 
A1CAG C13 C11  SING N N 11 
A1CAG C14 C13  DOUB Y N 12 
A1CAG C15 C14  SING Y N 13 
A1CAG C17 N16  SING N N 14 
A1CAG C19 C18  SING N N 15 
A1CAG C20 C19  SING N N 16 
A1CAG C21 C20  DOUB Y N 17 
A1CAG N22 C21  SING Y N 18 
A1CAG C23 N22  DOUB Y N 19 
A1CAG C24 C23  SING Y N 20 
A1CAG C25 C24  DOUB Y N 21 
A1CAG C18 C17  SING N N 22 
A1CAG O26 C17  DOUB N N 23 
A1CAG N16 C15  SING N N 24 
A1CAG N27 C15  DOUB Y N 25 
A1CAG N28 N27  SING Y N 26 
A1CAG O07 C06  SING N N 27 
A1CAG O29 C06  DOUB N N 28 
A1CAG C02 C04  SING N N 29 
A1CAG C08 C12  SING N N 30 
A1CAG C13 N28  SING Y N 31 
A1CAG C20 C25  SING Y N 32 
A1CAG C11 H111 SING N N 33 
A1CAG C12 H122 SING N N 34 
A1CAG C12 H121 SING N N 35 
A1CAG C14 H141 SING N N 36 
A1CAG C18 H182 SING N N 37 
A1CAG C18 H181 SING N N 38 
A1CAG C19 H191 SING N N 39 
A1CAG C19 H192 SING N N 40 
A1CAG C21 H211 SING N N 41 
A1CAG C23 H231 SING N N 42 
A1CAG C24 H241 SING N N 43 
A1CAG C25 H251 SING N N 44 
A1CAG C01 H012 SING N N 45 
A1CAG C01 H011 SING N N 46 
A1CAG C01 H013 SING N N 47 
A1CAG C03 H032 SING N N 48 
A1CAG C03 H031 SING N N 49 
A1CAG C04 H041 SING N N 50 
A1CAG C04 H042 SING N N 51 
A1CAG C08 H081 SING N N 52 
A1CAG C09 H092 SING N N 53 
A1CAG C09 H091 SING N N 54 
A1CAG C10 H102 SING N N 55 
A1CAG C10 H101 SING N N 56 
A1CAG N05 H051 SING N N 57 
A1CAG N16 H161 SING N N 58 
A1CAG N28 H281 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 
A1CAG SMILES           ACDLabs              14.52   "O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C1)CCc1cccnc1"                                                                                                                                      
A1CAG InChI            InChI                1.06    "InChI=1S/C21H27N5O3/c1-21(8-9-21)24-20(28)29-16-6-5-15(11-16)17-12-18(26-25-17)23-19(27)7-4-14-3-2-10-22-13-14/h2-3,10,12-13,15-16H,4-9,11H2,1H3,(H,24,28)(H2,23,25,26,27)/t15-,16-/m1/s1" 
A1CAG InChIKey         InChI                1.06    ZPIADNJLBPEZRZ-HZPDHXFCSA-N                                                                                                                                                                 
A1CAG SMILES_CANONICAL CACTVS               3.385   "CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3[nH]nc(NC(=O)CCc4cccnc4)c3"                                                                                                                            
A1CAG SMILES           CACTVS               3.385   "CC1(CC1)NC(=O)O[CH]2CC[CH](C2)c3[nH]nc(NC(=O)CCc4cccnc4)c3"                                                                                                                                
A1CAG 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)CCc4cccnc4"                                                                                                                            
A1CAG SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O)CCc4cccnc4"                                                                                                                                      
# 
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 
A1CAG "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,3R)-3-{3-[3-(pyridin-3-yl)propanamido]-1H-pyrazol-5-yl}cyclopentyl (1-methylcyclopropyl)carbamate"                  
A1CAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R},3~{S})-3-[3-(3-pyridin-3-ylpropanoylamino)-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 
A1CAG "Create component" 2025-04-22 RCSB 
A1CAG "Initial release"  2025-04-30 RCSB 
# 
