data_A1BMG
# 
_chem_comp.id                                    A1BMG 
_chem_comp.name                                  "[(4M)-4-(1H-indol-4-yl)-1H-imidazol-2-yl](3,4,5-trimethoxyphenyl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-20 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        377.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMG 
_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        9MLF 
_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 
A1BMG C13 C1  C 0 1 Y N N N N N -4.735  -10.705 34.371 5.882  1.070  1.021  C13 A1BMG 1  
A1BMG C15 C2  C 0 1 Y N N N N N -5.854  -10.577 39.224 2.036  -0.452 2.471  C15 A1BMG 2  
A1BMG C17 C3  C 0 1 Y N N N N N -7.481  -6.153  38.975 -1.962 -0.858 0.346  C17 A1BMG 3  
A1BMG C21 C4  C 0 1 N N N N N N -10.203 -7.605  36.123 -1.384 3.193  0.590  C21 A1BMG 4  
A1BMG C22 C5  C 0 1 Y N N N N N -9.070  -4.427  37.490 -3.998 0.847  -0.468 C22 A1BMG 5  
A1BMG C24 C6  C 0 1 N N N N N N -9.494  -3.415  35.390 -5.966 2.049  0.107  C24 A1BMG 6  
A1BMG C28 C7  C 0 1 Y N N N N N -7.333  -4.777  39.121 -3.149 -1.383 -0.175 C28 A1BMG 7  
A1BMG C02 C8  C 0 1 N N N N N N -6.633  -7.087  39.760 -0.878 -1.763 0.773  C02 A1BMG 8  
A1BMG C03 C9  C 0 1 Y N N N N N -6.279  -8.429  39.196 0.416  -1.210 1.204  C03 A1BMG 9  
A1BMG C05 C10 C 0 1 Y N N N N N -5.788  -10.110 37.936 2.427  -0.417 1.149  C05 A1BMG 10 
A1BMG C06 C11 C 0 1 Y N N N N N -5.498  -10.801 36.668 3.734  0.056  0.637  C06 A1BMG 11 
A1BMG C07 C12 C 0 1 Y N N N N N -5.703  -12.178 36.520 4.050  -0.069 -0.728 C07 A1BMG 12 
A1BMG C08 C13 C 0 1 Y N N N N N -6.186  -13.189 37.416 3.340  -0.604 -1.890 C08 A1BMG 13 
A1BMG C09 C14 C 0 1 Y N N N N N -6.174  -14.351 36.715 4.152  -0.453 -2.949 C09 A1BMG 14 
A1BMG C11 C15 C 0 1 Y N N N N N -5.424  -12.791 35.300 5.297  0.374  -1.201 C11 A1BMG 15 
A1BMG C12 C16 C 0 1 Y N N N N N -4.938  -12.072 34.212 6.203  0.947  -0.314 C12 A1BMG 16 
A1BMG C14 C17 C 0 1 Y N N N N N -5.011  -10.075 35.578 4.660  0.628  1.501  C14 A1BMG 17 
A1BMG C18 C18 C 0 1 Y N N N N N -8.420  -6.666  38.083 -1.802 0.527  0.456  C18 A1BMG 18 
A1BMG C19 C19 C 0 1 Y N N N N N -9.211  -5.808  37.345 -2.816 1.372  0.051  C19 A1BMG 19 
A1BMG C25 C20 C 0 1 Y N N N N N -8.129  -3.918  38.388 -4.162 -0.532 -0.574 C25 A1BMG 20 
A1BMG C27 C21 C 0 1 N N N N N N -7.716  -1.993  39.727 -5.418 -2.465 -1.160 C27 A1BMG 21 
A1BMG N04 N1  N 0 1 Y N N N N N -6.062  -8.751  37.924 1.414  -0.886 0.410  N04 A1BMG 22 
A1BMG N10 N2  N 0 1 Y N N N N N -5.715  -14.126 35.441 5.324  0.135  -2.558 N10 A1BMG 23 
A1BMG N16 N3  N 0 1 Y N N N N N -6.168  -9.516  40.008 0.779  -0.949 2.497  N16 A1BMG 24 
A1BMG O01 O1  O 0 1 N N N N N N -6.211  -6.797  40.874 -1.054 -2.967 0.768  O01 A1BMG 25 
A1BMG O20 O2  O 0 1 N N N N N N -10.162 -6.218  36.454 -2.659 2.719  0.153  O20 A1BMG 26 
A1BMG O23 O3  O 0 1 N N N N N N -9.864  -3.567  36.760 -4.991 1.681  -0.871 O23 A1BMG 27 
A1BMG O26 O4  O 0 1 N N N N N N -8.059  -2.560  38.465 -5.317 -1.042 -1.080 O26 A1BMG 28 
A1BMG H1  H1  H 0 1 N N N N N N -4.357  -10.124 33.543 6.594  1.512  1.702  H1  A1BMG 29 
A1BMG H2  H2  H 0 1 N N N N N N -5.688  -11.593 39.551 2.624  -0.145 3.324  H2  A1BMG 30 
A1BMG H3  H3  H 0 1 N N N N N N -11.012 -7.786  35.400 -1.411 4.278  0.682  H3  A1BMG 31 
A1BMG H4  H4  H 0 1 N N N N N N -9.242  -7.905  35.680 -1.146 2.752  1.559  H4  A1BMG 32 
A1BMG H5  H5  H 0 1 N N N N N N -10.386 -8.194  37.034 -0.622 2.908  -0.135 H5  A1BMG 33 
A1BMG H6  H6  H 0 1 N N N N N N -10.184 -2.714  34.899 -6.467 1.154  0.475  H6  A1BMG 34 
A1BMG H7  H7  H 0 1 N N N N N N -8.468  -3.023  35.329 -5.475 2.558  0.936  H7  A1BMG 35 
A1BMG H8  H8  H 0 1 N N N N N N -9.544  -4.392  34.886 -6.701 2.716  -0.345 H8  A1BMG 36 
A1BMG H9  H9  H 0 1 N N N N N N -6.597  -4.381  39.806 -3.273 -2.452 -0.266 H9  A1BMG 37 
A1BMG H10 H10 H 0 1 N N N N N N -6.496  -13.053 38.441 2.351  -1.038 -1.895 H10 A1BMG 38 
A1BMG H11 H11 H 0 1 N N N N N N -6.480  -15.311 37.102 3.916  -0.753 -3.960 H11 A1BMG 39 
A1BMG H12 H12 H 0 1 N N N N N N -4.725  -12.561 33.273 7.160  1.297  -0.672 H12 A1BMG 40 
A1BMG H13 H13 H 0 1 N N N N N N -4.847  -9.012  35.675 4.425  0.728  2.550  H13 A1BMG 41 
A1BMG H14 H14 H 0 1 N N N N N N -8.529  -7.734  37.969 -0.887 0.935  0.859  H14 A1BMG 42 
A1BMG H15 H15 H 0 1 N N N N N N -7.697  -0.896  39.644 -4.623 -2.851 -1.798 H15 A1BMG 43 
A1BMG H16 H16 H 0 1 N N N N N N -8.463  -2.290  40.478 -5.321 -2.893 -0.162 H16 A1BMG 44 
A1BMG H17 H17 H 0 1 N N N N N N -6.724  -2.355  40.034 -6.386 -2.738 -1.580 H17 A1BMG 45 
A1BMG H19 H19 H 0 1 N N N N N N -5.610  -14.822 34.730 6.067  0.343  -3.145 H19 A1BMG 46 
A1BMG H20 H20 H 0 1 N N N N N N -6.295  -9.530  41.000 0.236  -1.096 3.286  H20 A1BMG 47 
# 
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 
A1BMG C12 C13 DOUB Y N 1  
A1BMG C12 C11 SING Y N 2  
A1BMG C13 C14 SING Y N 3  
A1BMG C11 N10 SING Y N 4  
A1BMG C11 C07 DOUB Y N 5  
A1BMG C24 O23 SING N N 6  
A1BMG N10 C09 SING Y N 7  
A1BMG C14 C06 DOUB Y N 8  
A1BMG C21 O20 SING N N 9  
A1BMG O20 C19 SING N N 10 
A1BMG C07 C06 SING Y N 11 
A1BMG C07 C08 SING Y N 12 
A1BMG C06 C05 SING N N 13 
A1BMG C09 C08 DOUB Y N 14 
A1BMG O23 C22 SING N N 15 
A1BMG C19 C22 DOUB Y N 16 
A1BMG C19 C18 SING Y N 17 
A1BMG C22 C25 SING Y N 18 
A1BMG N04 C05 SING Y N 19 
A1BMG N04 C03 DOUB Y N 20 
A1BMG C05 C15 DOUB Y N 21 
A1BMG C18 C17 DOUB Y N 22 
A1BMG C25 O26 SING N N 23 
A1BMG C25 C28 DOUB Y N 24 
A1BMG O26 C27 SING N N 25 
A1BMG C17 C28 SING Y N 26 
A1BMG C17 C02 SING N N 27 
A1BMG C03 C02 SING N N 28 
A1BMG C03 N16 SING Y N 29 
A1BMG C15 N16 SING Y N 30 
A1BMG C02 O01 DOUB N N 31 
A1BMG C13 H1  SING N N 32 
A1BMG C15 H2  SING N N 33 
A1BMG C21 H3  SING N N 34 
A1BMG C21 H4  SING N N 35 
A1BMG C21 H5  SING N N 36 
A1BMG C24 H6  SING N N 37 
A1BMG C24 H7  SING N N 38 
A1BMG C24 H8  SING N N 39 
A1BMG C28 H9  SING N N 40 
A1BMG C08 H10 SING N N 41 
A1BMG C09 H11 SING N N 42 
A1BMG C12 H12 SING N N 43 
A1BMG C14 H13 SING N N 44 
A1BMG C18 H14 SING N N 45 
A1BMG C27 H15 SING N N 46 
A1BMG C27 H16 SING N N 47 
A1BMG C27 H17 SING N N 48 
A1BMG N10 H19 SING N N 49 
A1BMG N16 H20 SING N N 50 
# 
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 
A1BMG SMILES           ACDLabs              14.52   "O=C(c1nc(c[NH]1)c1cccc2[NH]ccc12)c1cc(OC)c(OC)c(OC)c1"                                                                                 
A1BMG InChI            InChI                1.06    "InChI=1S/C21H19N3O4/c1-26-17-9-12(10-18(27-2)20(17)28-3)19(25)21-23-11-16(24-21)13-5-4-6-15-14(13)7-8-22-15/h4-11,22H,1-3H3,(H,23,24)" 
A1BMG InChIKey         InChI                1.06    UBTWEWDUQYSFCL-UHFFFAOYSA-N                                                                                                             
A1BMG SMILES_CANONICAL CACTVS               3.385   "COc1cc(cc(OC)c1OC)C(=O)c2[nH]cc(n2)c3cccc4[nH]ccc34"                                                                                   
A1BMG SMILES           CACTVS               3.385   "COc1cc(cc(OC)c1OC)C(=O)c2[nH]cc(n2)c3cccc4[nH]ccc34"                                                                                   
A1BMG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cc(cc(c1OC)OC)C(=O)c2[nH]cc(n2)c3cccc4c3cc[nH]4"                                                                                   
A1BMG SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cc(cc(c1OC)OC)C(=O)c2[nH]cc(n2)c3cccc4c3cc[nH]4"                                                                                   
# 
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 
A1BMG "SYSTEMATIC NAME" ACDLabs              14.52   "[(4M)-4-(1H-indol-4-yl)-1H-imidazol-2-yl](3,4,5-trimethoxyphenyl)methanone"   
A1BMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[4-(1~{H}-indol-4-yl)-1~{H}-imidazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BMG "Create component" 2024-12-20 RCSB 
A1BMG "Initial release"  2025-11-12 RCSB 
# 
