data_A1CI9
# 
_chem_comp.id                                    A1CI9 
_chem_comp.name                                  "N-[4-(propan-2-yl)phenyl]pyrazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-23 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        241.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CI9 
_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        9PQE 
_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 
A1CI9 C10  C1  C 0 1 N N N N N N -28.036 -24.072 52.196 -5.532 -0.086 1.210  C10  A1CI9 1  
A1CI9 C18  C2  C 0 1 Y N N N N N -20.897 -30.245 48.646 3.796  -1.249 -0.169 C18  A1CI9 2  
A1CI9 C02  C3  C 0 1 N N N N N N -22.616 -28.537 49.349 1.487  -0.329 0.010  C02  A1CI9 3  
A1CI9 C04  C4  C 0 1 Y N N N N N -24.478 -27.131 50.547 -0.709 0.581  0.087  C04  A1CI9 4  
A1CI9 C05  C5  C 0 1 Y N N N N N -24.540 -26.009 51.340 -1.488 1.591  -0.463 C05  A1CI9 5  
A1CI9 C06  C6  C 0 1 Y N N N N N -25.723 -25.331 51.441 -2.857 1.435  -0.552 C06  A1CI9 6  
A1CI9 C07  C7  C 0 1 Y N N N N N -26.861 -25.760 50.759 -3.453 0.275  -0.093 C07  A1CI9 7  
A1CI9 C08  C8  C 0 1 N N N N N N -28.140 -24.921 50.924 -4.948 0.108  -0.191 C08  A1CI9 8  
A1CI9 C09  C9  C 0 1 N N N N N N -28.301 -23.938 49.757 -5.269 -1.116 -1.051 C09  A1CI9 9  
A1CI9 C11  C10 C 0 1 Y N N N N N -26.825 -26.892 49.952 -2.681 -0.733 0.456  C11  A1CI9 10 
A1CI9 C12  C11 C 0 1 Y N N N N N -25.618 -27.568 49.857 -1.311 -0.586 0.542  C12  A1CI9 11 
A1CI9 C13  C12 C 0 1 Y N N N N N -21.213 -29.144 49.433 2.957  -0.149 0.005  C13  A1CI9 12 
A1CI9 C15  C13 C 0 1 Y N N N N N -19.108 -29.187 50.319 4.789  1.220  0.161  C15  A1CI9 13 
A1CI9 C16  C14 C 0 1 Y N N N N N -18.809 -30.289 49.524 5.621  0.125  -0.017 C16  A1CI9 14 
A1CI9 N03  N1  N 0 1 N N N N N N -23.165 -27.783 50.484 0.678  0.735  0.178  N03  A1CI9 15 
A1CI9 N14  N2  N 0 1 Y N N N N N -20.311 -28.646 50.256 3.480  1.064  0.166  N14  A1CI9 16 
A1CI9 N17  N3  N 0 1 Y N N N N N -19.706 -30.806 48.708 5.106  -1.082 -0.172 N17  A1CI9 17 
A1CI9 O01  O1  O 0 1 N N N N N N -23.248 -28.749 48.367 1.010  -1.438 -0.136 O01  A1CI9 18 
A1CI9 H101 H1  H 0 0 N N N N N N -27.918 -24.731 53.069 -5.303 0.786  1.823  H101 A1CI9 19 
A1CI9 H102 H2  H 0 0 N N N N N N -27.165 -23.404 52.121 -6.613 -0.206 1.139  H102 A1CI9 20 
A1CI9 H103 H3  H 0 0 N N N N N N -28.950 -23.471 52.311 -5.097 -0.975 1.666  H103 A1CI9 21 
A1CI9 H181 H4  H 0 0 N N N N N N -21.639 -30.647 47.973 3.376  -2.235 -0.295 H181 A1CI9 22 
A1CI9 H051 H5  H 0 0 N N N N N N -23.666 -25.668 51.876 -1.023 2.497  -0.821 H051 A1CI9 23 
A1CI9 H061 H6  H 0 0 N N N N N N -25.777 -24.448 52.060 -3.463 2.220  -0.979 H061 A1CI9 24 
A1CI9 H081 H7  H 0 0 N N N N N N -29.017 -25.582 50.983 -5.384 0.997  -0.646 H081 A1CI9 25 
A1CI9 H091 H8  H 0 0 N N N N N N -28.381 -24.498 48.814 -6.350 -1.236 -1.122 H091 A1CI9 26 
A1CI9 H092 H9  H 0 0 N N N N N N -29.211 -23.339 49.906 -4.853 -0.978 -2.049 H092 A1CI9 27 
A1CI9 H093 H10 H 0 0 N N N N N N -27.426 -23.272 49.715 -4.834 -2.005 -0.595 H093 A1CI9 28 
A1CI9 H111 H11 H 0 0 N N N N N N -27.702 -27.231 49.421 -3.150 -1.638 0.813  H111 A1CI9 29 
A1CI9 H121 H12 H 0 0 N N N N N N -25.554 -28.451 49.238 -0.708 -1.375 0.966  H121 A1CI9 30 
A1CI9 H151 H13 H 0 0 N N N N N N -18.361 -28.777 50.983 5.214  2.204  0.291  H151 A1CI9 31 
A1CI9 H161 H14 H 0 0 N N N N N N -17.824 -30.729 49.576 6.693  0.257  -0.021 H161 A1CI9 32 
A1CI9 H031 H15 H 0 0 N N N N N N -22.586 -27.706 51.295 1.057  1.609  0.362  H031 A1CI9 33 
# 
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 
A1CI9 C02 O01  DOUB N N 1  
A1CI9 C04 N03  SING N N 2  
A1CI9 C05 C04  DOUB Y N 3  
A1CI9 C06 C05  SING Y N 4  
A1CI9 C07 C06  DOUB Y N 5  
A1CI9 C09 C08  SING N N 6  
A1CI9 C10 C08  SING N N 7  
A1CI9 C08 C07  SING N N 8  
A1CI9 C11 C07  SING Y N 9  
A1CI9 C12 C11  DOUB Y N 10 
A1CI9 N03 C02  SING N N 11 
A1CI9 C13 C02  SING N N 12 
A1CI9 N14 C13  DOUB Y N 13 
A1CI9 C15 N14  SING Y N 14 
A1CI9 C16 C15  DOUB Y N 15 
A1CI9 N17 C16  SING Y N 16 
A1CI9 C18 N17  DOUB Y N 17 
A1CI9 C04 C12  SING Y N 18 
A1CI9 C13 C18  SING Y N 19 
A1CI9 C10 H101 SING N N 20 
A1CI9 C10 H102 SING N N 21 
A1CI9 C10 H103 SING N N 22 
A1CI9 C18 H181 SING N N 23 
A1CI9 C05 H051 SING N N 24 
A1CI9 C06 H061 SING N N 25 
A1CI9 C08 H081 SING N N 26 
A1CI9 C09 H091 SING N N 27 
A1CI9 C09 H092 SING N N 28 
A1CI9 C09 H093 SING N N 29 
A1CI9 C11 H111 SING N N 30 
A1CI9 C12 H121 SING N N 31 
A1CI9 C15 H151 SING N N 32 
A1CI9 C16 H161 SING N N 33 
A1CI9 N03 H031 SING N N 34 
# 
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 
A1CI9 SMILES           ACDLabs              14.52   "O=C(Nc1ccc(cc1)C(C)C)c1cnccn1"                                                                 
A1CI9 InChI            InChI                1.06    "InChI=1S/C14H15N3O/c1-10(2)11-3-5-12(6-4-11)17-14(18)13-9-15-7-8-16-13/h3-10H,1-2H3,(H,17,18)" 
A1CI9 InChIKey         InChI                1.06    REPKUXPMFWYVDC-UHFFFAOYSA-N                                                                     
A1CI9 SMILES_CANONICAL CACTVS               3.385   "CC(C)c1ccc(NC(=O)c2cnccn2)cc1"                                                                 
A1CI9 SMILES           CACTVS               3.385   "CC(C)c1ccc(NC(=O)c2cnccn2)cc1"                                                                 
A1CI9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)c1ccc(cc1)NC(=O)c2cnccn2"                                                                 
A1CI9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)c1ccc(cc1)NC(=O)c2cnccn2"                                                                 
# 
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 
A1CI9 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[4-(propan-2-yl)phenyl]pyrazine-2-carboxamide"  
A1CI9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(4-propan-2-ylphenyl)pyrazine-2-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 
A1CI9 "Create component" 2025-07-23 RCSB 
A1CI9 "Initial release"  2025-11-26 RCSB 
# 
