data_A1CAH
# 
_chem_comp.id                                    A1CAH 
_chem_comp.name                                  "(1R,3R)-3-{3-[(pyrazine-2-carbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N6 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                        384.432 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAH 
_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        9OB3 
_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 
A1CAH C11  C1  C 0 1 N N N N N N 37.314 19.408 -8.025  -0.677  1.078  -1.328 C11  A1CAH 1  
A1CAH C12  C2  C 0 1 N N S N N N 37.270 20.343 -9.274  -0.142  0.764  0.091  C12  A1CAH 2  
A1CAH C13  C3  C 0 1 N N N N N N 35.962 19.809 -9.971  -1.350  0.066  0.765  C13  A1CAH 3  
A1CAH C14  C4  C 0 1 Y N N N N N 37.412 21.819 -8.900  1.044   -0.163 0.022  C14  A1CAH 4  
A1CAH C15  C5  C 0 1 Y N N N N N 36.895 22.670 -7.917  2.345   0.205  0.052  C15  A1CAH 5  
A1CAH C16  C6  C 0 1 Y N N N N N 37.441 24.012 -8.103  3.125   -0.959 -0.036 C16  A1CAH 6  
A1CAH C18  C7  C 0 1 N N N N N N 36.085 25.562 -6.549  5.244   0.122  0.052  C18  A1CAH 7  
A1CAH C19  C8  C 0 1 Y N N N N N 35.954 26.958 -5.820  6.724   0.064  0.050  C19  A1CAH 8  
A1CAH C21  C9  C 0 1 Y N N N N N 34.738 28.730 -4.923  8.662   -1.157 -0.034 C21  A1CAH 9  
A1CAH C22  C10 C 0 1 Y N N N N N 35.905 29.427 -4.557  9.401   0.014  0.052  C22  A1CAH 10 
A1CAH C24  C11 C 0 1 Y N N N N N 37.141 27.676 -5.461  7.470   1.238  0.142  C24  A1CAH 11 
A1CAH C01  C12 C 0 1 N N N N N N 33.001 21.463 -4.540  -7.751  0.094  1.596  C01  A1CAH 12 
A1CAH C02  C13 C 0 1 N N R N N N 32.952 21.043 -6.009  -7.347  0.156  0.122  C02  A1CAH 13 
A1CAH C03  C14 C 0 1 N N N N N N 31.843 21.826 -6.787  -8.326  -0.674 -0.711 C03  A1CAH 14 
A1CAH C04  C15 C 0 1 N N N N N N 32.186 23.169 -7.386  -9.415  -1.444 0.039  C04  A1CAH 15 
A1CAH C05  C16 C 0 1 N N N N N N 31.931 22.018 -8.272  -9.780  -0.199 -0.772 C05  A1CAH 16 
A1CAH C07  C17 C 0 1 N N N N N N 33.395 18.877 -7.277  -4.924  0.415  0.156  C07  A1CAH 17 
A1CAH C09  C18 C 0 1 N N R N N N 35.155 18.886 -8.966  -2.576  0.836  0.233  C09  A1CAH 18 
A1CAH C10  C19 C 0 1 N N N N N N 36.384 18.293 -8.244  -2.148  1.480  -1.097 C10  A1CAH 19 
A1CAH N06  N1  N 0 1 N N N N N N 32.847 19.522 -6.165  -5.993  -0.382 -0.037 N06  A1CAH 20 
A1CAH N17  N2  N 0 1 N N N N N N 37.207 25.235 -7.356  4.524   -1.014 -0.038 N17  A1CAH 21 
A1CAH N20  N3  N 0 1 Y N N N N N 34.761 27.527 -5.539  7.345   -1.109 -0.034 N20  A1CAH 22 
A1CAH N23  N4  N 0 1 Y N N N N N 37.110 28.882 -4.837  8.789   1.181  0.141  N23  A1CAH 23 
A1CAH N26  N5  N 0 1 Y N N N N N 38.265 23.935 -9.205  2.313   -1.987 -0.116 N26  A1CAH 24 
A1CAH N27  N6  N 0 1 Y N N N N N 38.237 22.648 -9.658  0.997   -1.508 -0.076 N27  A1CAH 25 
A1CAH O08  O1  O 0 1 N N N N N N 34.278 19.609 -8.071  -3.680  -0.080 0.010  O08  A1CAH 26 
A1CAH O25  O2  O 0 1 N N N N N N 35.186 24.801 -6.385  4.678   1.194  0.133  O25  A1CAH 27 
A1CAH O28  O3  O 0 1 N N N N N N 33.182 17.737 -7.613  -5.082  1.580  0.461  O28  A1CAH 28 
A1CAH H112 H1  H 0 0 N N N N N N 37.013 19.971 -7.129  -0.120  1.905  -1.770 H112 A1CAH 29 
A1CAH H111 H2  H 0 0 N N N N N N 38.334 19.019 -7.889  -0.617  0.195  -1.964 H111 A1CAH 30 
A1CAH H121 H3  H 0 0 N N N N N N 38.119 20.074 -9.919  0.117   1.682  0.619  H121 A1CAH 31 
A1CAH H132 H4  H 0 0 N N N N N N 35.333 20.661 -10.269 -1.399  -0.982 0.468  H132 A1CAH 32 
A1CAH H131 H5  H 0 0 N N N N N N 36.236 19.226 -10.863 -1.284  0.152  1.849  H131 A1CAH 33 
A1CAH H151 H6  H 0 0 N N N N N N 36.201 22.380 -7.142  2.718   1.216  0.130  H151 A1CAH 34 
A1CAH H211 H7  H 0 0 N N N N N N 33.780 29.177 -4.701  9.167   -2.109 -0.102 H211 A1CAH 35 
A1CAH H221 H8  H 0 0 N N N N N N 35.839 30.383 -4.060  10.481  -0.030 0.052  H221 A1CAH 36 
A1CAH H241 H9  H 0 0 N N N N N N 38.101 27.240 -5.696  6.970   2.193  0.214  H241 A1CAH 37 
A1CAH H013 H10 H 0 0 N N N N N N 33.789 20.896 -4.022  -7.052  0.685  2.189  H013 A1CAH 38 
A1CAH H012 H11 H 0 0 N N N N N N 33.220 22.539 -4.474  -8.757  0.495  1.714  H012 A1CAH 39 
A1CAH H011 H12 H 0 0 N N N N N N 32.029 21.257 -4.067  -7.729  -0.941 1.935  H011 A1CAH 40 
A1CAH H021 H13 H 0 0 N N N N N N 33.912 21.341 -6.456  -7.368  1.191  -0.218 H021 A1CAH 41 
A1CAH H031 H14 H 0 0 N N N N N N 30.829 21.730 -6.371  -7.909  -1.135 -1.606 H031 A1CAH 42 
A1CAH H042 H15 H 0 0 N N N N N N 31.460 23.994 -7.335  -9.715  -2.412 -0.362 H042 A1CAH 43 
A1CAH H041 H16 H 0 0 N N N N N N 33.205 23.570 -7.287  -9.433  -1.359 1.126  H041 A1CAH 44 
A1CAH H052 H17 H 0 0 N N N N N N 31.016 21.990 -8.883  -10.038 0.705  -0.220 H052 A1CAH 45 
A1CAH H051 H18 H 0 0 N N N N N N 32.761 21.566 -8.834  -10.319 -0.348 -1.708 H051 A1CAH 46 
A1CAH H091 H19 H 0 0 N N N N N N 34.620 18.103 -9.523  -2.870  1.608  0.945  H091 A1CAH 47 
A1CAH H102 H20 H 0 0 N N N N N N 36.084 17.853 -7.281  -2.233  2.565  -1.032 H102 A1CAH 48 
A1CAH H101 H21 H 0 0 N N N N N N 36.856 17.521 -8.869  -2.769  1.104  -1.911 H101 A1CAH 49 
A1CAH H061 H22 H 0 0 N N N N N N 32.381 18.985 -5.462  -5.867  -1.313 -0.281 H061 A1CAH 50 
A1CAH H171 H23 H 0 0 N N N N N N 37.922 25.931 -7.417  4.976   -1.870 -0.103 H171 A1CAH 51 
A1CAH H271 H24 H 0 0 N N N N N N 38.755 22.332 -10.453 0.193   -2.049 -0.113 H271 A1CAH 52 
# 
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 
A1CAH C02 C01  SING N N 1  
A1CAH C04 C03  SING N N 2  
A1CAH C05 C04  SING N N 3  
A1CAH C03 C02  SING N N 4  
A1CAH N06 C02  SING N N 5  
A1CAH C07 N06  SING N N 6  
A1CAH C09 O08  SING N N 7  
A1CAH C10 C09  SING N N 8  
A1CAH C11 C10  SING N N 9  
A1CAH C12 C11  SING N N 10 
A1CAH C13 C12  SING N N 11 
A1CAH C14 C12  SING N N 12 
A1CAH C15 C14  DOUB Y N 13 
A1CAH C16 C15  SING Y N 14 
A1CAH C18 N17  SING N N 15 
A1CAH N20 C19  DOUB Y N 16 
A1CAH C21 N20  SING Y N 17 
A1CAH C22 C21  DOUB Y N 18 
A1CAH N23 C22  SING Y N 19 
A1CAH C24 N23  DOUB Y N 20 
A1CAH C19 C18  SING N N 21 
A1CAH O25 C18  DOUB N N 22 
A1CAH N17 C16  SING N N 23 
A1CAH N26 C16  DOUB Y N 24 
A1CAH N27 N26  SING Y N 25 
A1CAH O08 C07  SING N N 26 
A1CAH O28 C07  DOUB N N 27 
A1CAH C03 C05  SING N N 28 
A1CAH C09 C13  SING N N 29 
A1CAH C14 N27  SING Y N 30 
A1CAH C19 C24  SING Y N 31 
A1CAH C11 H112 SING N N 32 
A1CAH C11 H111 SING N N 33 
A1CAH C12 H121 SING N N 34 
A1CAH C13 H132 SING N N 35 
A1CAH C13 H131 SING N N 36 
A1CAH C15 H151 SING N N 37 
A1CAH C21 H211 SING N N 38 
A1CAH C22 H221 SING N N 39 
A1CAH C24 H241 SING N N 40 
A1CAH C01 H013 SING N N 41 
A1CAH C01 H012 SING N N 42 
A1CAH C01 H011 SING N N 43 
A1CAH C02 H021 SING N N 44 
A1CAH C03 H031 SING N N 45 
A1CAH C04 H042 SING N N 46 
A1CAH C04 H041 SING N N 47 
A1CAH C05 H052 SING N N 48 
A1CAH C05 H051 SING N N 49 
A1CAH C09 H091 SING N N 50 
A1CAH C10 H102 SING N N 51 
A1CAH C10 H101 SING N N 52 
A1CAH N06 H061 SING N N 53 
A1CAH N17 H171 SING N N 54 
A1CAH N27 H271 SING N N 55 
# 
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 
A1CAH SMILES           ACDLabs              14.52   "O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C2CC2)C1)c1cnccn1"                                                                                                                             
A1CAH InChI            InChI                1.06    "InChI=1S/C19H24N6O3/c1-11(12-2-3-12)22-19(27)28-14-5-4-13(8-14)15-9-17(25-24-15)23-18(26)16-10-20-6-7-21-16/h6-7,9-14H,2-5,8H2,1H3,(H,22,27)(H2,23,24,25,26)/t11-,13+,14+/m0/s1" 
A1CAH InChIKey         InChI                1.06    AAIJQAZPXHSVEP-IACUBPJLSA-N                                                                                                                                                       
A1CAH SMILES_CANONICAL CACTVS               3.385   "C[C@@H](NC(=O)O[C@@H]1CC[C@@H](C1)c2[nH]nc(NC(=O)c3cnccn3)c2)C4CC4"                                                                                                              
A1CAH SMILES           CACTVS               3.385   "C[CH](NC(=O)O[CH]1CC[CH](C1)c2[nH]nc(NC(=O)c3cnccn3)c2)C4CC4"                                                                                                                    
A1CAH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](C1CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3cc(n[nH]3)NC(=O)c4cnccn4"                                                                                                               
A1CAH SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C1CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O)c4cnccn4"                                                                                                                             
# 
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 
A1CAH "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,3R)-3-{3-[(pyrazine-2-carbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate"                   
A1CAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R},3~{S})-3-[3-(pyrazin-2-ylcarbonylamino)-1~{H}-pyrazol-5-yl]cyclopentyl] ~{N}-[(1~{R})-1-cyclopropylethyl]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 
A1CAH "Create component" 2025-04-22 RCSB 
A1CAH "Initial release"  2025-04-30 RCSB 
# 
