data_A1BFW
# 
_chem_comp.id                                    A1BFW 
_chem_comp.name                                  "1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        209.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFW 
_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        7HNH 
_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 
A1BFW N1  N1  N 0 1 Y N N N N N -43.447 -16.077 -39.167 -3.645 0.926  0.069  N1  A1BFW 1  
A1BFW N3  N2  N 0 1 N N N N N N -41.739 -12.965 -41.236 0.340  -0.369 0.248  N3  A1BFW 2  
A1BFW C4  C1  C 0 1 Y N N N N N -42.111 -15.248 -40.646 -2.083 -0.521 -0.059 C4  A1BFW 3  
A1BFW C5  C2  C 0 1 N N N N N N -41.327 -14.225 -41.379 -0.737 -1.128 -0.034 C5  A1BFW 4  
A1BFW C6  C3  C 0 1 N N N N N N -40.920 -11.833 -41.641 1.675  -0.972 0.272  C6  A1BFW 5  
A1BFW C7  C4  C 0 1 N N R N N N -41.558 -11.046 -42.752 2.712  0.100  0.616  C7  A1BFW 6  
A1BFW C8  C5  C 0 1 N N N N N N -41.221 -9.679  -43.302 4.121  -0.524 0.644  C8  A1BFW 7  
A1BFW C10 C6  C 0 1 N N N N N N -41.138 -11.454 -44.875 4.078  1.582  -0.525 C10 A1BFW 8  
A1BFW C1  C7  C 0 1 N N N N N N -44.356 -16.060 -38.029 -4.324 2.211  0.258  C1  A1BFW 9  
A1BFW C2  C8  C 0 1 Y N N N N N -43.027 -17.124 -39.916 -4.261 -0.234 -0.245 C2  A1BFW 10 
A1BFW C3  C9  C 0 1 Y N N N N N -42.176 -16.629 -40.860 -3.302 -1.185 -0.337 C3  A1BFW 11 
A1BFW C9  C10 C 0 1 N N N N N N -40.829 -9.997  -44.714 4.914  0.282  -0.413 C9  A1BFW 12 
A1BFW N2  N3  N 0 1 Y N N N N N -42.889 -14.917 -39.606 -2.378 0.743  0.174  N2  A1BFW 13 
A1BFW O1  O1  O 0 1 N N N N N N -40.315 -14.530 -42.023 -0.601 -2.314 -0.268 O1  A1BFW 14 
A1BFW O2  O2  O 0 1 N N N N N N -41.978 -11.842 -43.789 2.716  1.118  -0.399 O2  A1BFW 15 
A1BFW H6  H1  H 0 1 N N N N N N -42.640 -12.793 -40.838 0.231  0.577  0.435  H6  A1BFW 16 
A1BFW H8  H2  H 0 1 N N N N N N -40.775 -11.171 -40.774 1.704  -1.760 1.025  H8  A1BFW 17 
A1BFW H7  H3  H 0 1 N N N N N N -39.944 -12.206 -41.985 1.900  -1.395 -0.706 H7  A1BFW 18 
A1BFW H9  H4  H 0 1 N N N N N N -42.523 -10.815 -42.278 2.482  0.540  1.586  H9  A1BFW 19 
A1BFW H10 H5  H 0 1 N N N N N N -42.093 -9.010  -43.271 4.570  -0.407 1.630  H10 A1BFW 20 
A1BFW H11 H6  H 0 1 N N N N N N -40.387 -9.221  -42.750 4.077  -1.577 0.366  H11 A1BFW 21 
A1BFW H14 H7  H 0 1 N N N N N N -41.658 -11.623 -45.830 4.326  2.269  0.285  H14 A1BFW 22 
A1BFW H15 H8  H 0 1 N N N N N N -40.207 -12.039 -44.856 4.233  2.059  -1.492 H15 A1BFW 23 
A1BFW H2  H9  H 0 1 N N N N N N -44.466 -15.029 -37.663 -4.610 2.321  1.304  H2  A1BFW 24 
A1BFW H3  H10 H 0 1 N N N N N N -45.338 -16.446 -38.339 -3.651 3.022  -0.023 H3  A1BFW 25 
A1BFW H1  H11 H 0 1 N N N N N N -43.950 -16.693 -37.226 -5.216 2.246  -0.368 H1  A1BFW 26 
A1BFW H4  H12 H 0 1 N N N N N N -43.313 -18.158 -39.790 -5.321 -0.377 -0.395 H4  A1BFW 27 
A1BFW H5  H13 H 0 1 N N N N N N -41.656 -17.191 -41.621 -3.438 -2.230 -0.573 H5  A1BFW 28 
A1BFW H12 H14 H 0 1 N N N N N N -41.415 -9.395  -45.424 5.923  0.498  -0.060 H12 A1BFW 29 
A1BFW H13 H15 H 0 1 N N N N N N -39.757 -9.808  -44.871 4.941  -0.246 -1.366 H13 A1BFW 30 
# 
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 
A1BFW C1  N1  SING N N 1  
A1BFW N1  C2  SING Y N 2  
A1BFW C2  C3  DOUB Y N 3  
A1BFW C3  C4  SING Y N 4  
A1BFW C4  N2  DOUB Y N 5  
A1BFW C4  C5  SING N N 6  
A1BFW C5  O1  DOUB N N 7  
A1BFW C5  N3  SING N N 8  
A1BFW N3  C6  SING N N 9  
A1BFW C6  C7  SING N N 10 
A1BFW C7  C8  SING N N 11 
A1BFW C8  C9  SING N N 12 
A1BFW C9  C10 SING N N 13 
A1BFW C10 O2  SING N N 14 
A1BFW N1  N2  SING Y N 15 
A1BFW C7  O2  SING N N 16 
A1BFW N3  H6  SING N N 17 
A1BFW C6  H8  SING N N 18 
A1BFW C6  H7  SING N N 19 
A1BFW C7  H9  SING N N 20 
A1BFW C8  H10 SING N N 21 
A1BFW C8  H11 SING N N 22 
A1BFW C10 H14 SING N N 23 
A1BFW C10 H15 SING N N 24 
A1BFW C1  H2  SING N N 25 
A1BFW C1  H3  SING N N 26 
A1BFW C1  H1  SING N N 27 
A1BFW C2  H4  SING N N 28 
A1BFW C3  H5  SING N N 29 
A1BFW C9  H12 SING N N 30 
A1BFW C9  H13 SING N N 31 
# 
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 
A1BFW SMILES           ACDLabs              14.52   "O=C(NCC1CCCO1)c1ccn(C)n1"                                                                      
A1BFW InChI            InChI                1.06    "InChI=1S/C10H15N3O2/c1-13-5-4-9(12-13)10(14)11-7-8-3-2-6-15-8/h4-5,8H,2-3,6-7H2,1H3,(H,11,14)" 
A1BFW InChIKey         InChI                1.06    WBAZBPMBDLSPCX-UHFFFAOYSA-N                                                                     
A1BFW SMILES_CANONICAL CACTVS               3.385   "Cn1ccc(n1)C(=O)NC[C@H]2CCCO2"                                                                  
A1BFW SMILES           CACTVS               3.385   "Cn1ccc(n1)C(=O)NC[CH]2CCCO2"                                                                   
A1BFW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1ccc(n1)C(=O)NC[C@H]2CCCO2"                                                                  
A1BFW SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1ccc(n1)C(=O)NCC2CCCO2"                                                                      
# 
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 
A1BFW "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide"   
A1BFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]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 
A1BFW "Create component" 2024-11-04 RCSB 
A1BFW "Initial release"  2024-11-27 RCSB 
# 
