data_A1BGI
# 
_chem_comp.id                                    A1BGI 
_chem_comp.name                                  "N-(1-methyl-1H-pyrazol-4-yl)quinoline-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        252.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGI 
_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        7HOZ 
_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 
A1BGI N1  N1  N 0 1 Y N N N N N -8.711  4.885 -10.056 4.822  0.036  0.040  N1  A1BGI 1  
A1BGI N3  N2  N 0 1 Y N N N N N -6.635  4.812 -19.115 -4.606 0.315  0.054  N3  A1BGI 2  
A1BGI C4  C1  C 0 1 N N N N N N -8.365  4.998 -14.388 0.271  -0.038 -0.056 C4  A1BGI 3  
A1BGI C5  C2  C 0 1 Y N N N N N -8.485  4.722 -15.863 -1.071 -0.652 -0.037 C5  A1BGI 4  
A1BGI C6  C3  C 0 1 Y N N N N N -9.685  4.260 -16.340 -1.211 -2.031 -0.058 C6  A1BGI 5  
A1BGI C7  C4  C 0 1 Y N N N N N -9.879  3.985 -17.705 -2.474 -2.613 -0.040 C7  A1BGI 6  
A1BGI C8  C5  C 0 1 Y N N N N N -8.870  4.173 -18.597 -3.602 -1.851 -0.003 C8  A1BGI 7  
A1BGI C10 C6  C 0 1 Y N N N N N -5.462  5.252 -18.699 -4.527 1.623  0.074  C10 A1BGI 8  
A1BGI C13 C7  C 0 1 Y N N N N N -7.403  4.927 -16.781 -2.230 0.161  0.001  C13 A1BGI 9  
A1BGI C1  C8  C 0 1 N N N N N N -8.522  5.649 -8.832  6.261  -0.236 0.098  C1  A1BGI 10 
A1BGI C2  C9  C 0 1 Y N N N N N -8.682  5.319 -11.327 3.831  -0.891 0.089  C2  A1BGI 11 
A1BGI C3  C10 C 0 1 Y N N N N N -8.903  4.211 -12.130 2.648  -0.229 0.012  C3  A1BGI 12 
A1BGI N2  N3  N 0 1 N N N N N N -8.980  4.134 -13.530 1.368  -0.815 0.029  N2  A1BGI 13 
A1BGI O1  O1  O 0 1 N N N N N N -7.747  5.982 -13.991 0.386  1.170  -0.147 O1  A1BGI 14 
A1BGI C9  C11 C 0 1 Y N N N N N -7.611  4.644 -18.164 -3.508 -0.447 0.019  C9  A1BGI 15 
A1BGI C11 C12 C 0 1 Y N N N N N -5.152  5.558 -17.361 -3.301 2.283  0.059  C11 A1BGI 16 
A1BGI C12 C13 C 0 1 Y N N N N N -6.115  5.394 -16.406 -2.140 1.562  0.023  C12 A1BGI 17 
A1BGI C14 C14 C 0 1 Y N N N N N -9.046  3.145 -11.256 2.928  1.142  -0.088 C14 A1BGI 18 
A1BGI N4  N4  N 0 1 Y N N N N N -8.923  3.552 -10.002 4.226  1.299  -0.071 N4  A1BGI 19 
A1BGI H6  H1  H 0 1 N N N N N N -10.501 4.104 -15.650 -0.333 -2.658 -0.087 H6  A1BGI 20 
A1BGI H7  H2  H 0 1 N N N N N N -10.837 3.622 -18.048 -2.561 -3.689 -0.057 H7  A1BGI 21 
A1BGI H8  H3  H 0 1 N N N N N N -9.032  3.961 -19.643 -4.572 -2.326 0.009  H8  A1BGI 22 
A1BGI H9  H4  H 0 1 N N N N N N -4.686  5.387 -19.438 -5.437 2.204  0.102  H9  A1BGI 23 
A1BGI H3  H5  H 0 1 N N N N N N -8.584  4.975 -7.965  6.643  -0.386 -0.911 H3  A1BGI 24 
A1BGI H1  H6  H 0 1 N N N N N N -7.534  6.132 -8.850  6.772  0.610  0.558  H1  A1BGI 25 
A1BGI H2  H7  H 0 1 N N N N N N -9.305  6.418 -8.755  6.437  -1.133 0.691  H2  A1BGI 26 
A1BGI H4  H8  H 0 1 N N N N N N -8.518  6.334 -11.659 3.960  -1.959 0.175  H4  A1BGI 27 
A1BGI H5  H9  H 0 1 N N N N N N -9.524  3.394 -13.926 1.277  -1.778 0.102  H5  A1BGI 28 
A1BGI H10 H10 H 0 1 N N N N N N -4.169  5.917 -17.093 -3.267 3.363  0.076  H10 A1BGI 29 
A1BGI H11 H11 H 0 1 N N N N N N -5.898  5.618 -15.372 -1.180 2.056  0.010  H11 A1BGI 30 
A1BGI H12 H12 H 0 1 N N N N N N -9.232  2.124 -11.556 2.196  1.932  -0.166 H12 A1BGI 31 
# 
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 
A1BGI C1  N1  SING N N 1  
A1BGI N1  C2  SING Y N 2  
A1BGI C2  C3  DOUB Y N 3  
A1BGI C3  N2  SING N N 4  
A1BGI N2  C4  SING N N 5  
A1BGI C4  O1  DOUB N N 6  
A1BGI C4  C5  SING N N 7  
A1BGI C5  C6  DOUB Y N 8  
A1BGI C6  C7  SING Y N 9  
A1BGI C7  C8  DOUB Y N 10 
A1BGI C8  C9  SING Y N 11 
A1BGI C9  N3  DOUB Y N 12 
A1BGI N3  C10 SING Y N 13 
A1BGI C10 C11 DOUB Y N 14 
A1BGI C11 C12 SING Y N 15 
A1BGI C12 C13 DOUB Y N 16 
A1BGI C3  C14 SING Y N 17 
A1BGI C14 N4  DOUB Y N 18 
A1BGI N1  N4  SING Y N 19 
A1BGI C5  C13 SING Y N 20 
A1BGI C9  C13 SING Y N 21 
A1BGI C6  H6  SING N N 22 
A1BGI C7  H7  SING N N 23 
A1BGI C8  H8  SING N N 24 
A1BGI C10 H9  SING N N 25 
A1BGI C1  H3  SING N N 26 
A1BGI C1  H1  SING N N 27 
A1BGI C1  H2  SING N N 28 
A1BGI C2  H4  SING N N 29 
A1BGI N2  H5  SING N N 30 
A1BGI C11 H10 SING N N 31 
A1BGI C12 H11 SING N N 32 
A1BGI C14 H12 SING N N 33 
# 
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 
A1BGI SMILES           ACDLabs              14.52   "O=C(Nc1cn(C)nc1)c1cccc2ncccc21"                                                                   
A1BGI InChI            InChI                1.06    "InChI=1S/C14H12N4O/c1-18-9-10(8-16-18)17-14(19)12-4-2-6-13-11(12)5-3-7-15-13/h2-9H,1H3,(H,17,19)" 
A1BGI InChIKey         InChI                1.06    RKNPJCYEHJEUDX-UHFFFAOYSA-N                                                                        
A1BGI SMILES_CANONICAL CACTVS               3.385   "Cn1cc(NC(=O)c2cccc3ncccc23)cn1"                                                                   
A1BGI SMILES           CACTVS               3.385   "Cn1cc(NC(=O)c2cccc3ncccc23)cn1"                                                                   
A1BGI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NC(=O)c2cccc3c2cccn3"                                                                   
A1BGI SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NC(=O)c2cccc3c2cccn3"                                                                   
# 
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 
A1BGI "SYSTEMATIC NAME" ACDLabs              14.52   "N-(1-methyl-1H-pyrazol-4-yl)quinoline-5-carboxamide" 
A1BGI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(1-methylpyrazol-4-yl)quinoline-5-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 
A1BGI "Create component" 2024-11-11 RCSB 
A1BGI "Initial release"  2025-02-26 RCSB 
# 
