data_A1B11
# 
_chem_comp.id                                    A1B11 
_chem_comp.name                                  "(3S)-1-{1-[1-(trifluoromethyl)-1H-pyrazol-5-yl]cyclopropane-1-carbonyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        330.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B11 
_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        7I3L 
_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 
A1B11 N1  N1  N 0 1 N N N N N N 8.496  15.774 21.444 1.414  0.094  -0.095 N1  A1B11 1  
A1B11 N3  N2  N 0 1 Y N N N N N 9.710  13.587 24.239 -2.971 0.455  -0.489 N3  A1B11 2  
A1B11 C4  C1  C 0 1 N N N N N N 9.245  16.800 22.170 1.437  1.541  0.157  C4  A1B11 3  
A1B11 C5  C2  C 0 1 N N N N N N 7.709  14.862 22.046 0.322  -0.638 0.201  C5  A1B11 4  
A1B11 C6  C3  C 0 1 N N N N N N 7.653  14.800 23.579 -0.862 0.013  0.869  C6  A1B11 5  
A1B11 C7  C4  C 0 1 Y N N N N N 8.894  14.681 24.272 -1.755 0.822  -0.036 C7  A1B11 6  
A1B11 C8  C5  C 0 1 Y N N N N N 9.496  15.586 25.123 -1.480 2.048  -0.540 C8  A1B11 7  
A1B11 C10 C6  C 0 1 N N N N N N 9.450  12.284 23.520 -3.660 -0.803 -0.188 C10 A1B11 8  
A1B11 C13 C7  C 0 1 N N N N N N 8.669  15.944 20.003 2.603  -0.539 -0.683 C13 A1B11 9  
A1B11 F2  F1  F 0 1 N N N N N N 8.210  11.895 23.704 -4.344 -0.680 1.026  F2  A1B11 10 
A1B11 F   F2  F 0 1 N N N N N N 9.654  12.392 22.222 -4.571 -1.092 -1.209 F   A1B11 11 
A1B11 F1  F3  F 0 1 N N N N N N 10.233 11.344 23.964 -2.722 -1.836 -0.093 F1  A1B11 12 
A1B11 N2  N3  N 0 1 Y N N N N N 10.816 13.755 25.037 -3.463 1.491  -1.294 N2  A1B11 13 
A1B11 C9  C8  C 0 1 Y N N N N N 10.658 14.964 25.556 -2.565 2.443  -1.328 C9  A1B11 14 
A1B11 C12 C9  C 0 1 N N N N N N 6.530  15.615 24.220 -1.524 -0.742 2.024  C12 A1B11 15 
A1B11 C11 C10 C 0 1 N N N N N N 6.390  14.144 24.139 -0.680 0.504  2.306  C11 A1B11 16 
A1B11 O1  O1  O 0 1 N N N N N N 6.959  14.121 21.450 0.292  -1.819 -0.070 O1  A1B11 17 
A1B11 C3  C11 C 0 1 N N N N N N 10.727 16.636 21.956 2.668  1.874  1.006  C3  A1B11 18 
A1B11 C2  C12 C 0 1 N N N N N N 11.045 16.777 20.477 3.922  1.338  0.312  C2  A1B11 19 
A1B11 C1  C13 C 0 1 N N S N N N 10.149 15.867 19.616 3.823  -0.188 0.173  C1  A1B11 20 
A1B11 C   C14 C 0 1 N N N N N N 10.255 16.236 18.144 5.074  -0.715 -0.482 C   A1B11 21 
A1B11 O   O2  O 0 1 N N N N N N 9.882  17.336 17.732 5.001  -1.316 -1.532 O   A1B11 22 
A1B11 N   N4  N 0 1 N N N N N N 10.870 15.356 17.378 6.274  -0.518 0.100  N   A1B11 23 
A1B11 H7  H1  H 0 1 N N N N N N 9.025  16.714 23.244 1.491  2.077  -0.790 H7  A1B11 24 
A1B11 H8  H2  H 0 1 N N N N N N 8.937  17.793 21.811 0.533  1.833  0.691  H8  A1B11 25 
A1B11 H9  H3  H 0 1 N N N N N N 9.139  16.569 25.394 -0.581 2.620  -0.364 H9  A1B11 26 
A1B11 H16 H4  H 0 1 N N N N N N 8.118  15.150 19.478 2.469  -1.621 -0.702 H16 A1B11 27 
A1B11 H15 H5  H 0 1 N N N N N N 8.270  16.925 19.706 2.748  -0.171 -1.699 H15 A1B11 28 
A1B11 H10 H6  H 0 1 N N N N N N 11.359 15.416 26.242 -2.650 3.374  -1.868 H10 A1B11 29 
A1B11 H14 H7  H 0 1 N N N N N N 5.896  16.260 23.594 -2.605 -0.652 2.129  H14 A1B11 30 
A1B11 H13 H8  H 0 1 N N N N N N 6.692  16.096 25.196 -1.103 -1.708 2.300  H13 A1B11 31 
A1B11 H12 H9  H 0 1 N N N N N N 5.653  13.701 23.453 0.296  0.357  2.769  H12 A1B11 32 
A1B11 H11 H10 H 0 1 N N N N N N 6.449  13.538 25.055 -1.207 1.413  2.598  H11 A1B11 33 
A1B11 H6  H11 H 0 1 N N N N N N 11.040 15.641 22.305 2.750  2.955  1.120  H6  A1B11 34 
A1B11 H5  H12 H 0 1 N N N N N N 11.267 17.409 22.522 2.569  1.411  1.988  H5  A1B11 35 
A1B11 H4  H13 H 0 1 N N N N N N 12.097 16.503 20.310 4.007  1.783  -0.679 H4  A1B11 36 
A1B11 H3  H14 H 0 1 N N N N N N 10.886 17.823 20.176 4.802  1.594  0.902  H3  A1B11 37 
A1B11 H   H15 H 0 1 N N N N N N 10.488 14.828 19.742 3.712  -0.636 1.160  H   A1B11 38 
A1B11 H1  H16 H 0 1 N N N N N N 11.052 15.569 16.418 6.332  -0.037 0.941  H1  A1B11 39 
A1B11 H2  H17 H 0 1 N N N N N N 11.154 14.475 17.757 7.079  -0.858 -0.321 H2  A1B11 40 
# 
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 
A1B11 N   C   SING N N 1  
A1B11 O   C   DOUB N N 2  
A1B11 C   C1  SING N N 3  
A1B11 C1  C2  SING N N 4  
A1B11 C2  C3  SING N N 5  
A1B11 C3  C4  SING N N 6  
A1B11 C4  N1  SING N N 7  
A1B11 N1  C5  SING N N 8  
A1B11 O1  C5  DOUB N N 9  
A1B11 C5  C6  SING N N 10 
A1B11 C6  C7  SING N N 11 
A1B11 C7  C8  DOUB Y N 12 
A1B11 C8  C9  SING Y N 13 
A1B11 C9  N2  DOUB Y N 14 
A1B11 N2  N3  SING Y N 15 
A1B11 C7  N3  SING Y N 16 
A1B11 N3  C10 SING N N 17 
A1B11 F   C10 SING N N 18 
A1B11 F1  C10 SING N N 19 
A1B11 C10 F2  SING N N 20 
A1B11 C6  C11 SING N N 21 
A1B11 C11 C12 SING N N 22 
A1B11 C12 C6  SING N N 23 
A1B11 C13 N1  SING N N 24 
A1B11 C1  C13 SING N N 25 
A1B11 C4  H7  SING N N 26 
A1B11 C4  H8  SING N N 27 
A1B11 C8  H9  SING N N 28 
A1B11 C13 H16 SING N N 29 
A1B11 C13 H15 SING N N 30 
A1B11 C9  H10 SING N N 31 
A1B11 C12 H14 SING N N 32 
A1B11 C12 H13 SING N N 33 
A1B11 C11 H12 SING N N 34 
A1B11 C11 H11 SING N N 35 
A1B11 C3  H6  SING N N 36 
A1B11 C3  H5  SING N N 37 
A1B11 C2  H4  SING N N 38 
A1B11 C2  H3  SING N N 39 
A1B11 C1  H   SING N N 40 
A1B11 N   H1  SING N N 41 
A1B11 N   H2  SING N N 42 
# 
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 
A1B11 SMILES           ACDLabs              14.52   "FC(F)(F)n1nccc1C1(CC1)C(=O)N1CCCC(C1)C(N)=O"                                                                                            
A1B11 InChI            InChI                1.06    "InChI=1S/C14H17F3N4O2/c15-14(16,17)21-10(3-6-19-21)13(4-5-13)12(23)20-7-1-2-9(8-20)11(18)22/h3,6,9H,1-2,4-5,7-8H2,(H2,18,22)/t9-/m0/s1" 
A1B11 InChIKey         InChI                1.06    QCOUSVMUBLQHPP-VIFPVBQESA-N                                                                                                              
A1B11 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)C2(CC2)c3ccnn3C(F)(F)F"                                                                                        
A1B11 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)C2(CC2)c3ccnn3C(F)(F)F"                                                                                         
A1B11 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnn(c1C2(CC2)C(=O)N3CCC[C@@H](C3)C(=O)N)C(F)(F)F"                                                                                     
A1B11 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnn(c1C2(CC2)C(=O)N3CCCC(C3)C(=O)N)C(F)(F)F"                                                                                          
# 
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 
A1B11 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{1-[1-(trifluoromethyl)-1H-pyrazol-5-yl]cyclopropane-1-carbonyl}piperidine-3-carboxamide" 
A1B11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[1-[2-(trifluoromethyl)pyrazol-3-yl]cyclopropyl]carbonylpiperidine-3-carboxamide"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B11 "Create component" 2025-03-21 RCSB 
A1B11 "Initial release"  2025-04-02 RCSB 
# 
