data_A1BXG
# 
_chem_comp.id                                    A1BXG 
_chem_comp.name                                  "(5P)-8-methyl-5-(2-methyl-1H-imidazol-4-yl)quinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-20 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        223.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXG 
_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        7I1N 
_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 
A1BXG N1  N1  N 0 1 Y N N N N N -7.437  6.607 -13.143 2.296  0.338  0.576  N1  A1BXG 1  
A1BXG N3  N2  N 0 1 Y N N N N N -6.368  5.138 -18.394 -2.995 1.209  -0.043 N3  A1BXG 2  
A1BXG C4  C1  C 0 1 Y N N N N N -8.129  4.561 -12.579 2.416  -1.285 -0.885 C4  A1BXG 3  
A1BXG C5  C2  C 0 1 Y N N N N N -8.084  5.108 -15.078 0.098  -0.757 -0.007 C5  A1BXG 4  
A1BXG C6  C3  C 0 1 Y N N N N N -9.312  4.628 -15.480 -0.438 -2.024 0.145  C6  A1BXG 5  
A1BXG C7  C4  C 0 1 Y N N N N N -9.566  4.325 -16.827 -1.814 -2.204 0.232  C7  A1BXG 6  
A1BXG C8  C5  C 0 1 Y N N N N N -8.613  4.489 -17.797 -2.670 -1.146 0.172  C8  A1BXG 7  
A1BXG C10 C6  C 0 1 Y N N N N N -5.176  5.590 -18.032 -2.537 2.429  -0.187 C10 A1BXG 8  
A1BXG C13 C7  C 0 1 Y N N N N N -7.049  5.287 -16.057 -0.771 0.358  -0.073 C13 A1BXG 9  
A1BXG C1  C8  C 0 1 N N N N N N -6.973  7.540 -10.864 4.686  1.044  0.781  C1  A1BXG 10 
A1BXG C2  C9  C 0 1 Y N N N N N -7.401  6.484 -11.818 3.550  0.212  0.243  C2  A1BXG 11 
A1BXG C3  C10 C 0 1 Y N N N N N -7.886  5.389 -13.641 1.564  -0.570 -0.101 C3  A1BXG 12 
A1BXG N2  N3  N 0 1 Y N N N N N -7.818  5.258 -11.450 3.667  -0.784 -0.662 N2  A1BXG 13 
A1BXG C9  C11 C 0 1 Y N N N N N -7.324  4.980 -17.421 -2.170 0.159  0.019  C9  A1BXG 14 
A1BXG C11 C12 C 0 1 Y N N N N N -4.819  5.918 -16.711 -1.173 2.692  -0.283 C11 A1BXG 15 
A1BXG C12 C13 C 0 1 Y N N N N N -5.754  5.767 -15.729 -0.275 1.662  -0.227 C12 A1BXG 16 
A1BXG C14 C14 C 0 1 N N N N N N -8.921  4.151 -19.227 -4.156 -1.375 0.271  C14 A1BXG 17 
A1BXG H4  H2  H 0 1 N N N N N N -8.498  3.547 -12.627 2.154  -2.091 -1.554 H4  A1BXG 18 
A1BXG H6  H3  H 0 1 N N N N N N -10.091 4.483 -14.747 0.218  -2.881 0.195  H6  A1BXG 19 
A1BXG H7  H4  H 0 1 N N N N N N -10.540 3.952 -17.106 -2.211 -3.201 0.351  H7  A1BXG 20 
A1BXG H8  H5  H 0 1 N N N N N N -4.429  5.715 -18.802 -3.235 3.252  -0.232 H8  A1BXG 21 
A1BXG H3  H6  H 0 1 N N N N N N -6.688  8.445 -11.421 5.093  0.568  1.673  H3  A1BXG 22 
A1BXG H1  H7  H 0 1 N N N N N N -7.803  7.776 -10.182 5.466  1.126  0.024  H1  A1BXG 23 
A1BXG H2  H8  H 0 1 N N N N N N -6.111  7.181 -10.283 4.319  2.038  1.035  H2  A1BXG 24 
A1BXG H5  H9  H 0 1 N N N N N N -7.887  4.918 -10.512 4.489  -1.089 -1.077 H5  A1BXG 25 
A1BXG H9  H10 H 0 1 N N N N N N -3.828  6.281 -16.480 -0.825 3.707  -0.401 H9  A1BXG 26 
A1BXG H10 H11 H 0 1 N N N N N N -5.510  6.012 -14.706 0.787  1.847  -0.299 H10 A1BXG 27 
A1BXG H12 H12 H 0 1 N N N N N N -9.322  5.040 -19.736 -4.462 -1.330 1.316  H12 A1BXG 28 
A1BXG H11 H13 H 0 1 N N N N N N -8.001  3.823 -19.733 -4.680 -0.605 -0.295 H11 A1BXG 29 
A1BXG H13 H14 H 0 1 N N N N N N -9.666  3.342 -19.260 -4.400 -2.356 -0.138 H13 A1BXG 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 
A1BXG C1  C2  SING N N 1  
A1BXG C2  N1  DOUB Y N 2  
A1BXG N1  C3  SING Y N 3  
A1BXG C3  C4  DOUB Y N 4  
A1BXG C4  N2  SING Y N 5  
A1BXG C3  C5  SING N N 6  
A1BXG C5  C6  DOUB Y N 7  
A1BXG C6  C7  SING Y N 8  
A1BXG C7  C8  DOUB Y N 9  
A1BXG C8  C9  SING Y N 10 
A1BXG C9  N3  DOUB Y N 11 
A1BXG N3  C10 SING Y N 12 
A1BXG C10 C11 DOUB Y N 13 
A1BXG C11 C12 SING Y N 14 
A1BXG C12 C13 DOUB Y N 15 
A1BXG C8  C14 SING N N 16 
A1BXG C2  N2  SING Y N 17 
A1BXG C5  C13 SING Y N 18 
A1BXG C9  C13 SING Y N 19 
A1BXG C4  H4  SING N N 20 
A1BXG C6  H6  SING N N 21 
A1BXG C7  H7  SING N N 22 
A1BXG C10 H8  SING N N 23 
A1BXG C1  H3  SING N N 24 
A1BXG C1  H1  SING N N 25 
A1BXG C1  H2  SING N N 26 
A1BXG N2  H5  SING N N 27 
A1BXG C11 H9  SING N N 28 
A1BXG C12 H10 SING N N 29 
A1BXG C14 H12 SING N N 30 
A1BXG C14 H11 SING N N 31 
A1BXG C14 H13 SING N N 32 
# 
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 
A1BXG SMILES           ACDLabs              14.52   "Cc1nc(c[NH]1)c1ccc(C)c2ncccc12"                                                             
A1BXG InChI            InChI                1.06    "InChI=1S/C14H13N3/c1-9-5-6-11(13-8-16-10(2)17-13)12-4-3-7-15-14(9)12/h3-8H,1-2H3,(H,16,17)" 
A1BXG InChIKey         InChI                1.06    CZFYCCZCOKYGFG-UHFFFAOYSA-N                                                                  
A1BXG SMILES_CANONICAL CACTVS               3.385   "Cc1[nH]cc(n1)c2ccc(C)c3ncccc23"                                                             
A1BXG SMILES           CACTVS               3.385   "Cc1[nH]cc(n1)c2ccc(C)c3ncccc23"                                                             
A1BXG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(c2c1nccc2)c3c[nH]c(n3)C"                                                             
A1BXG SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(c2c1nccc2)c3c[nH]c(n3)C"                                                             
# 
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 
A1BXG "SYSTEMATIC NAME" ACDLabs              14.52   "(5P)-8-methyl-5-(2-methyl-1H-imidazol-4-yl)quinoline" 
A1BXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "8-methyl-5-(2-methyl-1~{H}-imidazol-4-yl)quinoline"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BXG "Create component" 2025-02-20 RCSB 
A1BXG "Initial release"  2025-03-05 RCSB 
# 
