data_A1CAI
# 
_chem_comp.id                                    A1CAI 
_chem_comp.name                                  "(1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 N4 O4" 
_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                        400.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAI 
_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        9OB6 
_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 
A1CAI C13  C1  C 0 1 Y N N N N N 37.424 21.614 -8.694  0.613  -1.197 0.133  C13  A1CAI 1  
A1CAI C14  C2  C 0 1 N N S N N N 37.202 20.100 -8.707  1.623  -0.081 0.210  C14  A1CAI 2  
A1CAI C15  C3  C 0 1 N N N N N N 36.975 19.440 -7.317  2.090  0.125  1.666  C15  A1CAI 3  
A1CAI C16  C4  C 0 1 N N N N N N 35.903 18.367 -7.481  3.592  0.454  1.603  C16  A1CAI 4  
A1CAI C17  C5  C 0 1 N N R N N N 34.994 18.879 -8.623  3.985  0.436  0.111  C17  A1CAI 5  
A1CAI C18  C6  C 0 1 N N N N N N 35.989 19.668 -9.545  2.915  -0.466 -0.553 C18  A1CAI 6  
A1CAI C20  C7  C 0 1 N N N N N N 32.978 19.149 -7.347  6.349  0.723  -0.045 C20  A1CAI 7  
A1CAI C22  C8  C 0 1 N N N N N N 32.683 21.488 -6.392  8.736  1.190  -0.184 C22  A1CAI 8  
A1CAI C23  C9  C 0 1 N N N N N N 31.646 22.197 -7.308  10.003 0.448  0.248  C23  A1CAI 9  
A1CAI C24  C10 C 0 1 N N N N N N 32.648 22.111 -4.966  8.937  1.770  -1.585 C24  A1CAI 10 
A1CAI C26  C11 C 0 1 Y N N N N N 36.792 22.606 -7.932  -0.729 -1.053 0.050  C26  A1CAI 11 
A1CAI C28  C12 C 0 1 Y N N N N N 35.553 27.721 -3.728  -6.106 -0.043 -1.479 C28  A1CAI 12 
A1CAI C29  C13 C 0 1 Y N N N N N 36.186 28.178 -2.552  -6.831 1.133  -1.509 C29  A1CAI 13 
A1CAI C01  C14 C 0 1 N N N N N N 37.763 28.344 -0.125  -8.411 3.391  0.905  C01  A1CAI 14 
A1CAI C03  C15 C 0 1 Y N N N N N 37.565 28.450 -2.539  -7.274 1.703  -0.325 C03  A1CAI 15 
A1CAI C04  C16 C 0 1 Y N N N N N 38.266 28.242 -3.737  -6.988 1.092  0.887  C04  A1CAI 16 
A1CAI C05  C17 C 0 1 Y N N N N N 37.606 27.784 -4.902  -6.263 -0.084 0.912  C05  A1CAI 17 
A1CAI C06  C18 C 0 1 Y N N N N N 36.218 27.502 -4.948  -5.823 -0.651 -0.270 C06  A1CAI 18 
A1CAI C07  C19 C 0 1 N N N N N N 35.454 26.992 -6.230  -5.037 -1.937 -0.240 C07  A1CAI 19 
A1CAI C08  C20 C 0 1 N N N N N N 35.850 25.535 -6.817  -3.566 -1.624 -0.141 C08  A1CAI 20 
A1CAI C10  C21 C 0 1 Y N N N N N 37.347 23.911 -8.273  -1.297 -2.335 -0.007 C10  A1CAI 21 
A1CAI N09  N1  N 0 1 N N N N N N 36.962 25.228 -7.711  -2.665 -2.626 -0.099 N09  A1CAI 22 
A1CAI N11  N2  N 0 1 Y N N N N N 38.305 23.681 -9.241  -0.324 -3.214 0.041  N11  A1CAI 23 
A1CAI N12  N3  N 0 1 Y N N N N N 38.336 22.326 -9.473  0.888  -2.519 0.129  N12  A1CAI 24 
A1CAI N21  N4  N 0 1 N N N N N N 32.420 20.004 -6.362  7.606  0.259  -0.198 N21  A1CAI 25 
A1CAI O02  O1  O 0 1 N N N N N N 38.175 28.898 -1.372  -7.987 2.860  -0.352 O02  A1CAI 26 
A1CAI O19  O2  O 0 1 N N N N N N 33.955 19.750 -8.175  5.310  -0.133 -0.058 O19  A1CAI 27 
A1CAI O25  O3  O 0 1 N N N N N N 32.694 17.994 -7.522  6.155  1.913  0.104  O25  A1CAI 28 
A1CAI O27  O4  O 0 1 N N N N N N 35.126 24.634 -6.462  -3.192 -0.471 -0.098 O27  A1CAI 29 
A1CAI H141 H1  H 0 0 N N N N N N 38.095 19.635 -9.150  1.202  0.840  -0.192 H141 A1CAI 30 
A1CAI H151 H2  H 0 0 N N N N N N 37.911 18.983 -6.962  1.545  0.953  2.119  H151 A1CAI 31 
A1CAI H152 H3  H 0 0 N N N N N N 36.639 20.197 -6.593  1.931  -0.786 2.242  H152 A1CAI 32 
A1CAI H161 H4  H 0 0 N N N N N N 36.359 17.403 -7.753  3.776  1.442  2.026  H161 A1CAI 33 
A1CAI H162 H5  H 0 0 N N N N N N 35.327 18.251 -6.551  4.162  -0.297 2.149  H162 A1CAI 34 
A1CAI H171 H6  H 0 0 N N N N N N 34.585 18.023 -9.180  3.947  1.443  -0.305 H171 A1CAI 35 
A1CAI H181 H7  H 0 0 N N N N N N 36.321 19.021 -10.370 3.152  -1.519 -0.405 H181 A1CAI 36 
A1CAI H182 H8  H 0 0 N N N N N N 35.487 20.557 -9.955  2.820  -0.235 -1.614 H182 A1CAI 37 
A1CAI H221 H9  H 0 0 N N N N N N 33.684 21.659 -6.814  8.533  1.999  0.518  H221 A1CAI 38 
A1CAI H231 H10 H 0 0 N N N N N N 31.847 23.278 -7.322  10.207 -0.361 -0.454 H231 A1CAI 39 
A1CAI H232 H11 H 0 0 N N N N N N 31.724 21.796 -8.329  10.844 1.141  0.258  H232 A1CAI 40 
A1CAI H233 H12 H 0 0 N N N N N N 30.632 22.018 -6.921  9.860  0.035  1.246  H233 A1CAI 41 
A1CAI H241 H13 H 0 0 N N N N N N 32.844 23.191 -5.032  8.035  2.299  -1.892 H241 A1CAI 42 
A1CAI H243 H14 H 0 0 N N N N N N 31.657 21.945 -4.518  9.779  2.463  -1.575 H243 A1CAI 43 
A1CAI H242 H15 H 0 0 N N N N N N 33.418 21.637 -4.340  9.141  0.961  -2.287 H242 A1CAI 44 
A1CAI H261 H16 H 0 0 N N N N N N 36.014 22.431 -7.204  -1.267 -0.117 0.031  H261 A1CAI 45 
A1CAI H281 H17 H 0 0 N N N N N N 34.491 27.527 -3.689  -5.764 -0.490 -2.401 H281 A1CAI 46 
A1CAI H291 H18 H 0 0 N N N N N N 35.605 28.320 -1.653  -7.051 1.607  -2.454 H291 A1CAI 47 
A1CAI H013 H19 H 0 0 N N N N N N 38.341 28.804 0.690   -9.050 2.665  1.409  H013 A1CAI 48 
A1CAI H012 H20 H 0 0 N N N N N N 36.692 28.542 0.028   -7.538 3.598  1.525  H012 A1CAI 49 
A1CAI H011 H21 H 0 0 N N N N N N 37.938 27.258 -0.131  -8.968 4.313  0.741  H011 A1CAI 50 
A1CAI H041 H22 H 0 0 N N N N N N 39.328 28.435 -3.770  -7.332 1.534  1.810  H041 A1CAI 51 
A1CAI H051 H23 H 0 0 N N N N N N 38.189 27.642 -5.800  -6.041 -0.561 1.855  H051 A1CAI 52 
A1CAI H071 H24 H 0 0 N N N N N N 35.629 27.726 -7.030  -5.341 -2.529 0.623  H071 A1CAI 53 
A1CAI H072 H25 H 0 0 N N N N N N 34.382 26.966 -5.984  -5.228 -2.500 -1.153 H072 A1CAI 54 
A1CAI H091 H26 H 0 0 N N N N N N 37.536 26.002 -7.978  -2.964 -3.548 -0.133 H091 A1CAI 55 
A1CAI H121 H27 H 0 0 N N N N N N 38.950 21.895 -10.134 1.772  -2.917 0.176  H121 A1CAI 56 
A1CAI H211 H28 H 0 0 N N N N N N 31.846 19.618 -5.640  7.761  -0.691 -0.316 H211 A1CAI 57 
# 
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 
A1CAI O02 C01  SING N N 1  
A1CAI C03 O02  SING N N 2  
A1CAI C04 C03  DOUB Y N 3  
A1CAI C05 C04  SING Y N 4  
A1CAI C06 C05  DOUB Y N 5  
A1CAI C08 C07  SING N N 6  
A1CAI C10 N09  SING N N 7  
A1CAI N11 C10  DOUB Y N 8  
A1CAI N12 N11  SING Y N 9  
A1CAI C13 N12  SING Y N 10 
A1CAI C15 C14  SING N N 11 
A1CAI C16 C15  SING N N 12 
A1CAI C17 C16  SING N N 13 
A1CAI C18 C17  SING N N 14 
A1CAI O19 C17  SING N N 15 
A1CAI C20 O19  SING N N 16 
A1CAI C22 N21  SING N N 17 
A1CAI C23 C22  SING N N 18 
A1CAI C24 C22  SING N N 19 
A1CAI N21 C20  SING N N 20 
A1CAI O25 C20  DOUB N N 21 
A1CAI C14 C13  SING N N 22 
A1CAI C26 C13  DOUB Y N 23 
A1CAI N09 C08  SING N N 24 
A1CAI O27 C08  DOUB N N 25 
A1CAI C07 C06  SING N N 26 
A1CAI C28 C06  SING Y N 27 
A1CAI C29 C28  DOUB Y N 28 
A1CAI C03 C29  SING Y N 29 
A1CAI C10 C26  SING Y N 30 
A1CAI C14 C18  SING N N 31 
A1CAI C14 H141 SING N N 32 
A1CAI C15 H151 SING N N 33 
A1CAI C15 H152 SING N N 34 
A1CAI C16 H161 SING N N 35 
A1CAI C16 H162 SING N N 36 
A1CAI C17 H171 SING N N 37 
A1CAI C18 H181 SING N N 38 
A1CAI C18 H182 SING N N 39 
A1CAI C22 H221 SING N N 40 
A1CAI C23 H231 SING N N 41 
A1CAI C23 H232 SING N N 42 
A1CAI C23 H233 SING N N 43 
A1CAI C24 H241 SING N N 44 
A1CAI C24 H243 SING N N 45 
A1CAI C24 H242 SING N N 46 
A1CAI C26 H261 SING N N 47 
A1CAI C28 H281 SING N N 48 
A1CAI C29 H291 SING N N 49 
A1CAI C01 H013 SING N N 50 
A1CAI C01 H012 SING N N 51 
A1CAI C01 H011 SING N N 52 
A1CAI C04 H041 SING N N 53 
A1CAI C05 H051 SING N N 54 
A1CAI C07 H071 SING N N 55 
A1CAI C07 H072 SING N N 56 
A1CAI N09 H091 SING N N 57 
A1CAI N12 H121 SING N N 58 
A1CAI N21 H211 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 
A1CAI SMILES           ACDLabs              14.52   "O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C)C1)Cc1ccc(OC)cc1"                                                                                                                                      
A1CAI InChI            InChI                1.06    "InChI=1S/C21H28N4O4/c1-13(2)22-21(27)29-17-9-6-15(11-17)18-12-19(25-24-18)23-20(26)10-14-4-7-16(28-3)8-5-14/h4-5,7-8,12-13,15,17H,6,9-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,17-/m1/s1" 
A1CAI InChIKey         InChI                1.06    OFSZDCXMNSCJLL-NVXWUHKLSA-N                                                                                                                                                                 
A1CAI SMILES_CANONICAL CACTVS               3.385   "COc1ccc(CC(=O)Nc2cc([nH]n2)[C@H]3CC[C@H](C3)OC(=O)NC(C)C)cc1"                                                                                                                              
A1CAI SMILES           CACTVS               3.385   "COc1ccc(CC(=O)Nc2cc([nH]n2)[CH]3CC[CH](C3)OC(=O)NC(C)C)cc1"                                                                                                                                
A1CAI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)c2cc(n[nH]2)NC(=O)Cc3ccc(cc3)OC"                                                                                                                            
A1CAI SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)NC(=O)OC1CCC(C1)c2cc(n[nH]2)NC(=O)Cc3ccc(cc3)OC"                                                                                                                                      
# 
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 
A1CAI "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate"                     
A1CAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R},3~{S})-3-[3-[2-(4-methoxyphenyl)ethanoylamino]-1~{H}-pyrazol-5-yl]cyclopentyl] ~{N}-propan-2-ylcarbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CAI "Create component" 2025-04-22 RCSB 
A1CAI "Initial release"  2025-04-30 RCSB 
# 
