data_A1BYF
# 
_chem_comp.id                                    A1BYF 
_chem_comp.name                                  "5-{[(cyclopropylmethyl)amino]methyl}-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-26 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        331.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BYF 
_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        9NHU 
_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 
A1BYF C02  C1  C 0 1 N N N N N N 60.300 36.712 98.081  -0.084 -1.417 0.105  C02  A1BYF 1  
A1BYF C04  C2  C 0 1 N N N N N N 58.494 37.793 96.736  -2.458 -1.458 0.651  C04  A1BYF 2  
A1BYF C05  C3  C 0 1 Y N N N N N 57.323 38.248 97.596  -3.629 -0.510 0.635  C05  A1BYF 3  
A1BYF C07  C4  C 0 1 Y N N N N N 55.370 39.399 98.146  -5.406 0.530  -0.209 C07  A1BYF 4  
A1BYF C08  C5  C 0 1 N N N N N N 54.195 40.334 97.898  -6.413 0.825  -1.291 C08  A1BYF 5  
A1BYF C09  C6  C 0 1 N N N N N N 52.857 40.090 97.200  -7.699 1.545  -0.882 C09  A1BYF 6  
A1BYF C10  C7  C 0 1 N N N N N N 53.881 41.050 96.584  -7.738 0.061  -1.252 C10  A1BYF 7  
A1BYF C11  C8  C 0 1 Y N N N N N 55.656 38.669 99.334  -5.433 1.128  0.985  C11  A1BYF 8  
A1BYF C13  C9  C 0 1 Y N N N N N 60.981 35.441 98.564  1.123  -0.717 -0.379 C13  A1BYF 9  
A1BYF C16  C10 C 0 1 Y N N N N N 62.293 34.062 99.709  3.192  -0.264 -0.989 C16  A1BYF 10 
A1BYF C17  C11 C 0 1 N N N N N N 63.259 33.536 100.791 4.664  -0.340 -1.302 C17  A1BYF 11 
A1BYF C19  C12 C 0 1 N N N N N N 64.633 31.724 101.477 6.879  0.075  -0.415 C19  A1BYF 12 
A1BYF C20  C13 C 0 1 N N N N N N 64.532 32.242 102.927 7.647  0.577  0.809  C20  A1BYF 13 
A1BYF C21  C14 C 0 1 N N N N N N 65.321 33.523 103.238 8.488  1.845  0.645  C21  A1BYF 14 
A1BYF C22  C15 C 0 1 N N N N N N 65.820 32.160 103.744 9.174  0.484  0.772  C22  A1BYF 15 
A1BYF C23  C16 C 0 1 Y N N N N N 61.875 35.369 99.623  2.419  -1.269 -0.515 C23  A1BYF 16 
A1BYF N03  N1  N 0 1 N N N N N N 59.115 36.582 97.251  -1.260 -0.762 0.177  N03  A1BYF 17 
A1BYF N06  N2  N 0 1 Y N N N N N 56.372 39.137 97.119  -4.430 -0.342 -0.363 N06  A1BYF 18 
A1BYF N14  N3  N 0 1 Y N N N N N 60.880 34.225 97.996  1.197  0.539  -0.773 N14  A1BYF 19 
A1BYF N15  N4  N 0 1 Y N N N N N 61.694 33.389 98.737  2.398  0.819  -1.130 N15  A1BYF 20 
A1BYF N18  N5  N 0 1 N N N N N N 63.441 32.084 100.685 5.436  0.135  -0.146 N18  A1BYF 21 
A1BYF O01  O1  O 0 1 N N N N N N 60.749 37.776 98.354  -0.018 -2.585 0.435  O01  A1BYF 22 
A1BYF S12  S1  S 0 1 Y N N N N N 57.002 37.808 99.136  -4.095 0.493  1.939  S12  A1BYF 23 
A1BYF H041 H1  H 0 0 N N N N N N 59.247 38.594 96.710  -2.293 -1.814 1.668  H041 A1BYF 24 
A1BYF H042 H2  H 0 0 N N N N N N 58.130 37.599 95.716  -2.668 -2.306 -0.001 H042 A1BYF 25 
A1BYF H081 H3  H 0 0 N N N N N N 54.064 41.020 98.748  -5.995 1.058  -2.271 H081 A1BYF 26 
A1BYF H092 H4  H 0 0 N N N N N N 52.655 39.120 96.722  -7.818 1.805  0.170  H092 A1BYF 27 
A1BYF H091 H5  H 0 0 N N N N N N 51.928 40.484 97.638  -8.128 2.252  -1.592 H091 A1BYF 28 
A1BYF H102 H6  H 0 0 N N N N N N 54.414 40.770 95.664  -8.192 -0.209 -2.205 H102 A1BYF 29 
A1BYF H101 H7  H 0 0 N N N N N N 53.687 42.133 96.580  -7.881 -0.656 -0.443 H101 A1BYF 30 
A1BYF H111 H8  H 0 0 N N N N N N 55.059 38.690 100.234 -6.148 1.869  1.309  H111 A1BYF 31 
A1BYF H171 H9  H 0 0 N N N N N N 62.849 33.774 101.784 4.937  -1.373 -1.521 H171 A1BYF 32 
A1BYF H172 H10 H 0 0 N N N N N N 64.235 34.029 100.670 4.885  0.285  -2.168 H172 A1BYF 33 
A1BYF H192 H11 H 0 0 N N N N N N 64.731 30.629 101.496 7.114  0.703  -1.275 H192 A1BYF 34 
A1BYF H191 H12 H 0 0 N N N N N N 65.523 32.164 101.002 7.166  -0.954 -0.627 H191 A1BYF 35 
A1BYF H201 H13 H 0 0 N N N N N N 63.579 32.089 103.455 7.156  0.420  1.770  H201 A1BYF 36 
A1BYF H211 H14 H 0 0 N N N N N N 65.863 34.045 102.436 8.493  2.322  -0.336 H211 A1BYF 37 
A1BYF H212 H15 H 0 0 N N N N N N 64.917 34.260 103.948 8.550  2.522  1.497  H212 A1BYF 38 
A1BYF H221 H16 H 0 0 N N N N N N 66.721 31.707 103.305 9.687  0.264  1.708  H221 A1BYF 39 
A1BYF H222 H17 H 0 0 N N N N N N 65.776 31.923 104.817 9.631  0.064  -0.124 H222 A1BYF 40 
A1BYF H231 H18 H 0 0 N N N N N N 62.184 36.185 100.259 2.727  -2.279 -0.287 H231 A1BYF 41 
A1BYF H031 H19 H 0 0 N N N N N N 58.735 35.682 97.039  -1.312 0.170  -0.086 H031 A1BYF 42 
A1BYF H151 H20 H 0 0 N N N N N N 61.814 32.412 98.564  2.693  1.685  -1.454 H151 A1BYF 43 
A1BYF H1   H21 H 0 1 N N N N N N 62.637 31.612 101.046 5.155  1.068  0.117  H1   A1BYF 44 
# 
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 
A1BYF C02 O01  DOUB N N 1  
A1BYF C04 N03  SING N N 2  
A1BYF C05 C04  SING N N 3  
A1BYF N06 C05  DOUB Y N 4  
A1BYF C07 N06  SING Y N 5  
A1BYF C09 C08  SING N N 6  
A1BYF C10 C09  SING N N 7  
A1BYF C08 C07  SING N N 8  
A1BYF C11 C07  DOUB Y N 9  
A1BYF S12 C11  SING Y N 10 
A1BYF N03 C02  SING N N 11 
A1BYF C13 C02  SING N N 12 
A1BYF N14 C13  DOUB Y N 13 
A1BYF N15 N14  SING Y N 14 
A1BYF C16 N15  SING Y N 15 
A1BYF N18 C17  SING N N 16 
A1BYF C19 N18  SING N N 17 
A1BYF C20 C19  SING N N 18 
A1BYF C21 C20  SING N N 19 
A1BYF C22 C21  SING N N 20 
A1BYF C17 C16  SING N N 21 
A1BYF C23 C16  DOUB Y N 22 
A1BYF C05 S12  SING Y N 23 
A1BYF C08 C10  SING N N 24 
A1BYF C13 C23  SING Y N 25 
A1BYF C20 C22  SING N N 26 
A1BYF C04 H041 SING N N 27 
A1BYF C04 H042 SING N N 28 
A1BYF C08 H081 SING N N 29 
A1BYF C09 H092 SING N N 30 
A1BYF C09 H091 SING N N 31 
A1BYF C10 H102 SING N N 32 
A1BYF C10 H101 SING N N 33 
A1BYF C11 H111 SING N N 34 
A1BYF C17 H171 SING N N 35 
A1BYF C17 H172 SING N N 36 
A1BYF C19 H192 SING N N 37 
A1BYF C19 H191 SING N N 38 
A1BYF C20 H201 SING N N 39 
A1BYF C21 H211 SING N N 40 
A1BYF C21 H212 SING N N 41 
A1BYF C22 H221 SING N N 42 
A1BYF C22 H222 SING N N 43 
A1BYF C23 H231 SING N N 44 
A1BYF N03 H031 SING N N 45 
A1BYF N15 H151 SING N N 46 
A1BYF N18 H1   SING N N 47 
# 
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 
A1BYF SMILES           ACDLabs              14.52   "O=C(NCc1nc(cs1)C1CC1)c1cc(CNCC2CC2)[NH]n1"                                                                                             
A1BYF InChI            InChI                1.06    "InChI=1S/C16H21N5OS/c22-16(18-8-15-19-14(9-23-15)11-3-4-11)13-5-12(20-21-13)7-17-6-10-1-2-10/h5,9-11,17H,1-4,6-8H2,(H,18,22)(H,20,21)" 
A1BYF InChIKey         InChI                1.06    SFATUIRQTKFPPJ-UHFFFAOYSA-N                                                                                                             
A1BYF SMILES_CANONICAL CACTVS               3.385   "O=C(NCc1scc(n1)C2CC2)c3cc(CNCC4CC4)[nH]n3"                                                                                             
A1BYF SMILES           CACTVS               3.385   "O=C(NCc1scc(n1)C2CC2)c3cc(CNCC4CC4)[nH]n3"                                                                                             
A1BYF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c([nH]nc1C(=O)NCc2nc(cs2)C3CC3)CNCC4CC4"                                                                                             
A1BYF SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c([nH]nc1C(=O)NCc2nc(cs2)C3CC3)CNCC4CC4"                                                                                             
# 
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 
A1BYF "SYSTEMATIC NAME" ACDLabs              14.52   "5-{[(cyclopropylmethyl)amino]methyl}-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide"     
A1BYF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[(cyclopropylmethylamino)methyl]-~{N}-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1~{H}-pyrazole-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 
A1BYF "Create component" 2025-02-26 RCSB 
A1BYF "Initial release"  2025-12-03 RCSB 
# 
