data_A1CAF
# 
_chem_comp.id                                    A1CAF 
_chem_comp.name                                  "(1R,3R)-3-{3-[(cyclohexanecarbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 N4 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                        388.504 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAF 
_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        9OB4 
_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 
A1CAF C11  C1  C 0 1 N N N N N N 37.321 19.729 -7.761  -0.841  1.136  -1.221 C11  A1CAF 1  
A1CAF C12  C2  C 0 1 N N S N N N 37.404 20.543 -9.059  -0.234  0.643  0.115  C12  A1CAF 2  
A1CAF C13  C3  C 0 1 N N N N N N 36.077 20.232 -9.803  -1.406  -0.143 0.754  C13  A1CAF 3  
A1CAF C14  C4  C 0 1 Y N N N N N 37.561 21.994 -8.897  0.946   -0.261 -0.136 C14  A1CAF 4  
A1CAF C15  C5  C 0 1 Y N N N N N 37.012 22.916 -8.009  2.247   0.107  -0.126 C15  A1CAF 5  
A1CAF C16  C6  C 0 1 Y N N N N N 37.562 24.202 -8.382  3.020   -1.032 -0.405 C16  A1CAF 6  
A1CAF C18  C7  C 0 1 N N N N N N 36.380 25.837 -6.762  5.142   0.041  -0.288 C18  A1CAF 7  
A1CAF C19  C8  C 0 1 N N N N N N 36.212 27.338 -6.263  6.646   -0.010 -0.376 C19  A1CAF 8  
A1CAF C20  C9  C 0 1 N N N N N N 36.699 27.536 -4.796  7.185   -0.989 0.669  C20  A1CAF 9  
A1CAF C21  C10 C 0 1 N N N N N N 36.509 28.994 -4.306  8.712   -1.040 0.580  C21  A1CAF 10 
A1CAF C22  C11 C 0 1 N N N N N N 35.060 29.473 -4.443  9.285   0.354  0.843  C22  A1CAF 11 
A1CAF C23  C12 C 0 1 N N N N N N 34.521 29.223 -5.856  8.746   1.333  -0.202 C23  A1CAF 12 
A1CAF C24  C13 C 0 1 N N N N N N 34.740 27.783 -6.337  7.219   1.384  -0.113 C24  A1CAF 13 
A1CAF C01  C14 C 0 1 N N N N N N 33.209 21.388 -4.478  -7.754  -0.257 1.915  C01  A1CAF 14 
A1CAF C02  C15 C 0 1 N N R N N N 33.208 21.011 -5.984  -7.428  -0.002 0.442  C02  A1CAF 15 
A1CAF C03  C16 C 0 1 N N N N N N 32.082 21.753 -6.696  -8.451  -0.722 -0.438 C03  A1CAF 16 
A1CAF C04  C17 C 0 1 N N N N N N 32.268 22.138 -8.153  -9.149  0.098  -1.525 C04  A1CAF 17 
A1CAF C05  C18 C 0 1 N N N N N N 32.337 23.204 -7.097  -9.921  -0.332 -0.276 C05  A1CAF 18 
A1CAF C07  C19 C 0 1 N N N N N N 33.626 18.988 -7.322  -5.006  0.263  0.383  C07  A1CAF 19 
A1CAF C09  C20 C 0 1 N N R N N N 35.326 19.225 -8.997  -2.657  0.683  0.392  C09  A1CAF 20 
A1CAF C10  C21 C 0 1 N N N N N N 36.473 18.565 -8.193  -2.298  1.496  -0.864 C10  A1CAF 21 
A1CAF N06  N1  N 0 1 N N N N N N 33.136 19.548 -6.157  -6.085  -0.508 0.145  N06  A1CAF 22 
A1CAF N17  N2  N 0 1 N N N N N N 37.306 25.490 -7.796  4.418   -1.079 -0.486 N17  A1CAF 23 
A1CAF N26  N3  N 0 1 Y N N N N N 38.408 24.020 -9.451  2.203   -2.045 -0.575 N26  A1CAF 24 
A1CAF N27  N4  N 0 1 Y N N N N N 38.381 22.714 -9.731  0.892   -1.582 -0.405 N27  A1CAF 25 
A1CAF O08  O1  O 0 1 N N N N N N 34.426 19.827 -8.086  -3.773  -0.202 0.110  O08  A1CAF 26 
A1CAF O25  O2  O 0 1 N N N N N N 35.710 24.987 -6.246  4.584   1.088  -0.040 O25  A1CAF 27 
A1CAF O28  O3  O 0 1 N N N N N N 33.408 17.854 -7.715  -5.147  1.378  0.845  O28  A1CAF 28 
A1CAF H112 H1  H 0 0 N N N N N N 36.837 20.303 -6.957  -0.308  2.016  -1.581 H112 A1CAF 29 
A1CAF H111 H2  H 0 0 N N N N N N 38.316 19.400 -7.428  -0.817  0.344  -1.969 H111 A1CAF 30 
A1CAF H121 H3  H 0 0 N N N N N N 38.237 20.152 -9.662  0.054   1.486  0.743  H121 A1CAF 31 
A1CAF H132 H4  H 0 0 N N N N N N 35.480 21.151 -9.904  -1.472  -1.143 0.327  H132 A1CAF 32 
A1CAF H131 H5  H 0 0 N N N N N N 36.295 19.825 -10.801 -1.283  -0.199 1.836  H131 A1CAF 33 
A1CAF H151 H6  H 0 0 N N N N N N 36.318 22.713 -7.207  2.625   1.101  0.062  H151 A1CAF 34 
A1CAF H191 H7  H 0 0 N N N N N N 36.811 27.986 -6.920  6.941   -0.342 -1.372 H191 A1CAF 35 
A1CAF H202 H8  H 0 0 N N N N N N 36.126 26.864 -4.139  6.890   -0.657 1.664  H202 A1CAF 36 
A1CAF H201 H9  H 0 0 N N N N N N 37.767 27.280 -4.740  6.777   -1.982 0.481  H201 A1CAF 37 
A1CAF H212 H10 H 0 0 N N N N N N 36.801 29.052 -3.247  9.096   -1.737 1.324  H212 A1CAF 38 
A1CAF H211 H11 H 0 0 N N N N N N 37.157 29.654 -4.902  9.007   -1.372 -0.416 H211 A1CAF 39 
A1CAF H222 H12 H 0 0 N N N N N N 34.434 28.931 -3.720  8.990   0.686  1.838  H222 A1CAF 40 
A1CAF H221 H13 H 0 0 N N N N N N 35.017 30.551 -4.229  10.373  0.317  0.780  H221 A1CAF 41 
A1CAF H232 H14 H 0 0 N N N N N N 33.441 29.434 -5.861  9.154   2.326  -0.014 H232 A1CAF 42 
A1CAF H231 H15 H 0 0 N N N N N N 35.031 29.906 -6.551  9.041   1.001  -1.197 H231 A1CAF 43 
A1CAF H242 H16 H 0 0 N N N N N N 34.139 27.109 -5.709  6.835   2.081  -0.857 H242 A1CAF 44 
A1CAF H241 H17 H 0 0 N N N N N N 34.404 27.708 -7.382  6.924   1.716  0.882  H241 A1CAF 45 
A1CAF H013 H18 H 0 0 N N N N N N 34.022 20.852 -3.966  -8.752  0.119  2.137  H013 A1CAF 46 
A1CAF H012 H19 H 0 0 N N N N N N 33.361 22.472 -4.372  -7.716  -1.328 2.116  H012 A1CAF 47 
A1CAF H011 H20 H 0 0 N N N N N N 32.245 21.107 -4.029  -7.025  0.255  2.543  H011 A1CAF 48 
A1CAF H021 H21 H 0 0 N N N N N N 34.160 21.362 -6.410  -7.465  1.068  0.242  H021 A1CAF 49 
A1CAF H031 H22 H 0 0 N N N N N N 31.058 21.506 -6.380  -8.229  -1.766 -0.660 H031 A1CAF 50 
A1CAF H041 H23 H 0 0 N N N N N N 33.181 21.836 -8.687  -8.879  1.151  -1.613 H041 A1CAF 51 
A1CAF H042 H24 H 0 0 N N N N N N 31.411 22.104 -8.842  -9.386  -0.406 -2.462 H042 A1CAF 52 
A1CAF H051 H25 H 0 0 N N N N N N 33.300 23.679 -6.858  -10.667 -1.118 -0.392 H051 A1CAF 53 
A1CAF H052 H26 H 0 0 N N N N N N 31.530 23.947 -7.013  -10.160 0.438  0.458  H052 A1CAF 54 
A1CAF H091 H27 H 0 0 N N N N N N 34.835 18.483 -9.644  -2.911  1.354  1.212  H091 A1CAF 55 
A1CAF H102 H28 H 0 0 N N N N N N 36.079 18.022 -7.321  -2.378  2.563  -0.654 H102 A1CAF 56 
A1CAF H101 H29 H 0 0 N N N N N N 37.049 17.874 -8.826  -2.962  1.226  -1.686 H101 A1CAF 57 
A1CAF H061 H30 H 0 0 N N N N N N 32.739 18.971 -5.443  -5.973  -1.398 -0.224 H061 A1CAF 58 
A1CAF H171 H31 H 0 0 N N N N N N 37.849 26.246 -8.161  4.864   -1.917 -0.685 H171 A1CAF 59 
A1CAF H271 H32 H 0 0 N N N N N N 38.906 22.301 -10.475 0.086   -2.118 -0.471 H271 A1CAF 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 
A1CAF C02 C01  SING N N 1  
A1CAF C04 C03  SING N N 2  
A1CAF C05 C04  SING N N 3  
A1CAF C03 C02  SING N N 4  
A1CAF N06 C02  SING N N 5  
A1CAF C07 N06  SING N N 6  
A1CAF C09 O08  SING N N 7  
A1CAF C10 C09  SING N N 8  
A1CAF C11 C10  SING N N 9  
A1CAF C12 C11  SING N N 10 
A1CAF C13 C12  SING N N 11 
A1CAF C14 C12  SING N N 12 
A1CAF C15 C14  DOUB Y N 13 
A1CAF C16 C15  SING Y N 14 
A1CAF C18 N17  SING N N 15 
A1CAF C20 C19  SING N N 16 
A1CAF C21 C20  SING N N 17 
A1CAF C22 C21  SING N N 18 
A1CAF C23 C22  SING N N 19 
A1CAF C24 C23  SING N N 20 
A1CAF C19 C18  SING N N 21 
A1CAF O25 C18  DOUB N N 22 
A1CAF N17 C16  SING N N 23 
A1CAF N26 C16  DOUB Y N 24 
A1CAF N27 N26  SING Y N 25 
A1CAF O08 C07  SING N N 26 
A1CAF O28 C07  DOUB N N 27 
A1CAF C03 C05  SING N N 28 
A1CAF C09 C13  SING N N 29 
A1CAF C14 N27  SING Y N 30 
A1CAF C19 C24  SING N N 31 
A1CAF C11 H112 SING N N 32 
A1CAF C11 H111 SING N N 33 
A1CAF C12 H121 SING N N 34 
A1CAF C13 H132 SING N N 35 
A1CAF C13 H131 SING N N 36 
A1CAF C15 H151 SING N N 37 
A1CAF C19 H191 SING N N 38 
A1CAF C20 H202 SING N N 39 
A1CAF C20 H201 SING N N 40 
A1CAF C21 H212 SING N N 41 
A1CAF C21 H211 SING N N 42 
A1CAF C22 H222 SING N N 43 
A1CAF C22 H221 SING N N 44 
A1CAF C23 H232 SING N N 45 
A1CAF C23 H231 SING N N 46 
A1CAF C24 H242 SING N N 47 
A1CAF C24 H241 SING N N 48 
A1CAF C01 H013 SING N N 49 
A1CAF C01 H012 SING N N 50 
A1CAF C01 H011 SING N N 51 
A1CAF C02 H021 SING N N 52 
A1CAF C03 H031 SING N N 53 
A1CAF C04 H041 SING N N 54 
A1CAF C04 H042 SING N N 55 
A1CAF C05 H051 SING N N 56 
A1CAF C05 H052 SING N N 57 
A1CAF C09 H091 SING N N 58 
A1CAF C10 H102 SING N N 59 
A1CAF C10 H101 SING N N 60 
A1CAF N06 H061 SING N N 61 
A1CAF N17 H171 SING N N 62 
A1CAF N27 H271 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 
A1CAF SMILES           ACDLabs              14.52   "O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C2CC2)C1)C1CCCCC1"                                                                                                                         
A1CAF InChI            InChI                1.06    "InChI=1S/C21H32N4O3/c1-13(14-7-8-14)22-21(27)28-17-10-9-16(11-17)18-12-19(25-24-18)23-20(26)15-5-3-2-4-6-15/h12-17H,2-11H2,1H3,(H,22,27)(H2,23,24,25,26)/t13-,16+,17+/m0/s1" 
A1CAF InChIKey         InChI                1.06    GNVCEPSJOONGHL-IAOVAPTHSA-N                                                                                                                                                   
A1CAF SMILES_CANONICAL CACTVS               3.385   "C[C@@H](NC(=O)O[C@@H]1CC[C@@H](C1)c2[nH]nc(NC(=O)C3CCCCC3)c2)C4CC4"                                                                                                          
A1CAF SMILES           CACTVS               3.385   "C[CH](NC(=O)O[CH]1CC[CH](C1)c2[nH]nc(NC(=O)C3CCCCC3)c2)C4CC4"                                                                                                                
A1CAF 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)C4CCCCC4"                                                                                                           
A1CAF SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C1CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O)C4CCCCC4"                                                                                                                         
# 
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 
A1CAF "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,3R)-3-{3-[(cyclohexanecarbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate"                 
A1CAF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R},3~{S})-3-[3-(cyclohexylcarbonylamino)-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 
A1CAF "Create component" 2025-04-22 RCSB 
A1CAF "Initial release"  2025-04-30 RCSB 
# 
