data_A1A29
# 
_chem_comp.id                                    A1A29 
_chem_comp.name                                  "1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H34 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-22 
_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                        466.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A29 
_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        9D8E 
_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 
A1A29 C02  C1  C 0 1 N N N N N N 29.533 -41.222 0.860   4.098  -0.669 0.323  C02  A1A29 1  
A1A29 C04  C2  C 0 1 N N N N N N 31.125 -41.846 2.681   6.534  -0.613 0.345  C04  A1A29 2  
A1A29 C05  C3  C 0 1 N N N N N N 31.084 -40.970 3.920   7.653  0.384  0.035  C05  A1A29 3  
A1A29 C06  C4  C 0 1 N N N N N N 29.677 -40.463 4.212   9.009  -0.281 0.277  C06  A1A29 4  
A1A29 C08  C5  C 0 1 N N N N N N 27.415 -41.022 4.552   11.386 0.160  0.422  C08  A1A29 5  
A1A29 C09  C6  C 0 1 N N N N N N 29.090 -42.212 5.729   10.109 1.009  -1.452 C09  A1A29 6  
A1A29 C10  C7  C 0 1 Y N N N N N 29.259 -40.432 -0.422  2.790  -0.026 0.095  C10  A1A29 7  
A1A29 C11  C8  C 0 1 Y N N N N N 30.025 -39.298 -0.699  2.731  1.303  -0.346 C11  A1A29 8  
A1A29 C12  C9  C 0 1 Y N N N N N 29.788 -38.576 -1.857  1.530  1.908  -0.560 C12  A1A29 9  
A1A29 C13  C10 C 0 1 Y N N N N N 28.769 -39.029 -2.746  0.339  1.203  -0.341 C13  A1A29 10 
A1A29 C14  C11 C 0 1 Y N N N N N 28.043 -40.140 -2.481  0.391  -0.133 0.102  C14  A1A29 11 
A1A29 C16  C12 C 0 1 N N N N N N 26.155 -41.395 -3.572  -1.379 -1.873 0.657  C16  A1A29 12 
A1A29 C17  C13 C 0 1 N N N N N N 25.236 -41.273 -2.351  -2.024 -2.700 -0.467 C17  A1A29 13 
A1A29 C18  C14 C 0 1 N N N N N N 25.032 -42.796 -2.414  -3.059 -3.161 0.573  C18  A1A29 14 
A1A29 C19  C15 C 0 1 N N N N N N 26.284 -42.893 -3.273  -2.760 -1.857 1.332  C19  A1A29 15 
A1A29 C20  C16 C 0 1 Y N N N N N 27.349 -39.305 -4.345  -1.713 0.506  -0.135 C20  A1A29 16 
A1A29 C21  C17 C 0 1 Y N N N N N 26.609 -39.133 -5.643  -3.190 0.497  -0.146 C21  A1A29 17 
A1A29 C22  C18 C 0 1 Y N N N N N 25.233 -39.212 -5.700  -3.899 1.677  0.089  C22  A1A29 18 
A1A29 C23  C19 C 0 1 Y N N N N N 24.575 -39.081 -6.919  -5.282 1.665  0.078  C23  A1A29 19 
A1A29 C25  C20 C 0 1 N N N N N N 22.473 -39.141 -5.807  -5.206 3.995  0.550  C25  A1A29 20 
A1A29 C26  C21 C 0 1 Y N N N N N 25.318 -38.872 -8.049  -5.967 0.479  -0.166 C26  A1A29 21 
A1A29 C28  C22 C 0 1 N N N N N N 24.532 -37.419 -9.731  -7.978 0.214  1.076  C28  A1A29 22 
A1A29 C29  C23 C 0 1 Y N N N N N 26.693 -38.799 -8.017  -5.263 -0.698 -0.400 C29  A1A29 23 
A1A29 C31  C24 C 0 1 N N N N N N 28.737 -38.476 -9.171  -5.788 -2.438 -1.935 C31  A1A29 24 
A1A29 C32  C25 C 0 1 Y N N N N N 27.348 -38.931 -6.794  -3.880 -0.691 -0.396 C32  A1A29 25 
A1A29 C34  C26 C 0 1 Y N N N N N 28.278 -40.878 -1.289  1.614  -0.744 0.313  C34  A1A29 26 
A1A29 N03  N1  N 0 1 N N N N N N 30.835 -41.096 1.469   5.235  0.024  0.113  N03  A1A29 27 
A1A29 N07  N2  N 0 1 N N N N N N 28.760 -41.560 4.474   10.084 0.675  -0.021 N07  A1A29 28 
A1A29 N15  N3  N 0 1 Y N N N N N 27.132 -40.309 -3.467  -0.922 -0.550 0.224  N15  A1A29 29 
A1A29 N33  N4  N 0 1 Y N N N N N 28.341 -38.519 -3.925  -0.962 1.533  -0.459 N33  A1A29 30 
A1A29 O01  O1  O 0 1 N N N N N N 28.676 -41.883 1.347   4.151  -1.822 0.706  O01  A1A29 31 
A1A29 O24  O2  O 0 1 N N N N N N 23.183 -39.149 -7.017  -5.973 2.814  0.306  O24  A1A29 32 
A1A29 O27  O3  O 0 1 N N N N N N 24.695 -38.746 -9.303  -7.327 0.469  -0.171 O27  A1A29 33 
A1A29 O30  O4  O 0 1 N N N N N N 27.349 -38.579 -9.224  -5.936 -1.857 -0.638 O30  A1A29 34 
A1A29 H041 H1  H 0 0 N N N N N N 30.379 -42.647 2.789   6.633  -1.484 -0.302 H041 A1A29 35 
A1A29 H042 H2  H 0 0 N N N N N N 32.128 -42.288 2.593   6.605  -0.925 1.388  H042 A1A29 36 
A1A29 H051 H3  H 0 0 N N N N N N 31.437 -41.556 4.782   7.582  0.696  -1.007 H051 A1A29 37 
A1A29 H052 H4  H 0 0 N N N N N N 31.748 -40.107 3.767   7.554  1.255  0.682  H052 A1A29 38 
A1A29 H061 H5  H 0 0 N N N N N N 29.709 -39.806 5.093   9.080  -0.593 1.319  H061 A1A29 39 
A1A29 H062 H6  H 0 0 N N N N N N 29.315 -39.894 3.343   9.108  -1.152 -0.370 H062 A1A29 40 
A1A29 H083 H7  H 0 0 N N N N N N 26.704 -41.838 4.750   11.600 -0.777 -0.092 H083 A1A29 41 
A1A29 H082 H8  H 0 0 N N N N N N 27.362 -40.284 5.366   12.163 0.887  0.189  H082 A1A29 42 
A1A29 H081 H9  H 0 0 N N N N N N 27.159 -40.536 3.599   11.361 -0.013 1.498  H081 A1A29 43 
A1A29 H092 H10 H 0 0 N N N N N N 28.386 -43.038 5.910   9.156  1.454  -1.738 H092 A1A29 44 
A1A29 H093 H11 H 0 0 N N N N N N 30.115 -42.608 5.678   10.913 1.719  -1.645 H093 A1A29 45 
A1A29 H091 H12 H 0 0 N N N N N N 29.019 -41.484 6.550   10.276 0.103  -2.033 H091 A1A29 46 
A1A29 H111 H13 H 0 0 N N N N N N 30.799 -38.985 -0.013  3.645  1.852  -0.516 H111 A1A29 47 
A1A29 H121 H14 H 0 0 N N N N N N 30.362 -37.689 -2.082  1.496  2.933  -0.900 H121 A1A29 48 
A1A29 H161 H15 H 0 0 N N N N N N 25.553 -41.266 -4.483  -0.623 -2.418 1.223  H161 A1A29 49 
A1A29 H172 H16 H 0 0 N N N N N N 25.735 -40.917 -1.438  -2.450 -2.093 -1.267 H172 A1A29 50 
A1A29 H171 H17 H 0 0 N N N N N N 24.324 -40.683 -2.524  -1.389 -3.503 -0.839 H171 A1A29 51 
A1A29 H181 H18 H 0 0 N N N N N N 24.108 -43.110 -2.921  -4.075 -3.216 0.183  H181 A1A29 52 
A1A29 H182 H19 H 0 0 N N N N N N 25.108 -43.305 -1.442  -2.763 -4.060 1.114  H182 A1A29 53 
A1A29 H192 H20 H 0 0 N N N N N N 26.180 -43.542 -4.155  -2.720 -1.981 2.414  H192 A1A29 54 
A1A29 H191 H21 H 0 0 N N N N N N 27.194 -43.169 -2.720  -3.387 -1.019 1.024  H191 A1A29 55 
A1A29 H221 H22 H 0 0 N N N N N N 24.665 -39.376 -4.796  -3.368 2.598  0.279  H221 A1A29 56 
A1A29 H253 H23 H 0 0 N N N N N N 21.394 -39.198 -6.014  -4.571 4.201  -0.312 H253 A1A29 57 
A1A29 H251 H24 H 0 0 N N N N N N 22.776 -40.006 -5.199  -5.877 4.837  0.717  H251 A1A29 58 
A1A29 H252 H25 H 0 0 N N N N N N 22.693 -38.213 -5.259  -4.582 3.848  1.432  H252 A1A29 59 
A1A29 H282 H26 H 0 0 N N N N N N 24.040 -37.408 -10.715 -7.679 -0.765 1.448  H282 A1A29 60 
A1A29 H281 H27 H 0 0 N N N N N N 23.912 -36.873 -9.005  -7.693 0.980  1.797  H281 A1A29 61 
A1A29 H283 H28 H 0 0 N N N N N N 25.517 -36.935 -9.809  -9.058 0.235  0.932  H283 A1A29 62 
A1A29 H311 H29 H 0 0 N N N N N N 29.131 -38.304 -10.183 -6.757 -2.788 -2.289 H311 A1A29 63 
A1A29 H313 H30 H 0 0 N N N N N N 29.018 -37.635 -8.520  -5.397 -1.691 -2.626 H313 A1A29 64 
A1A29 H312 H31 H 0 0 N N N N N N 29.159 -39.408 -8.767  -5.096 -3.278 -1.880 H312 A1A29 65 
A1A29 H321 H32 H 0 0 N N N N N N 28.426 -38.876 -6.746  -3.334 -1.605 -0.578 H321 A1A29 66 
A1A29 H341 H33 H 0 0 N N N N N N 27.704 -41.765 -1.066  1.658  -1.768 0.652  H341 A1A29 67 
A1A29 H031 H34 H 0 0 N N N N N N 31.529 -40.501 1.063   5.193  0.943  -0.192 H031 A1A29 68 
# 
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 
A1A29 C28 O27  SING N N 1  
A1A29 O27 C26  SING N N 2  
A1A29 O30 C31  SING N N 3  
A1A29 O30 C29  SING N N 4  
A1A29 C26 C29  DOUB Y N 5  
A1A29 C26 C23  SING Y N 6  
A1A29 C29 C32  SING Y N 7  
A1A29 O24 C23  SING N N 8  
A1A29 O24 C25  SING N N 9  
A1A29 C23 C22  DOUB Y N 10 
A1A29 C32 C21  DOUB Y N 11 
A1A29 C22 C21  SING Y N 12 
A1A29 C21 C20  SING N N 13 
A1A29 C20 N33  DOUB Y N 14 
A1A29 C20 N15  SING Y N 15 
A1A29 N33 C13  SING Y N 16 
A1A29 C16 N15  SING N N 17 
A1A29 C16 C19  SING N N 18 
A1A29 C16 C17  SING N N 19 
A1A29 N15 C14  SING Y N 20 
A1A29 C19 C18  SING N N 21 
A1A29 C13 C14  DOUB Y N 22 
A1A29 C13 C12  SING Y N 23 
A1A29 C14 C34  SING Y N 24 
A1A29 C18 C17  SING N N 25 
A1A29 C12 C11  DOUB Y N 26 
A1A29 C34 C10  DOUB Y N 27 
A1A29 C11 C10  SING Y N 28 
A1A29 C10 C02  SING N N 29 
A1A29 C02 O01  DOUB N N 30 
A1A29 C02 N03  SING N N 31 
A1A29 N03 C04  SING N N 32 
A1A29 C04 C05  SING N N 33 
A1A29 C05 C06  SING N N 34 
A1A29 C06 N07  SING N N 35 
A1A29 N07 C08  SING N N 36 
A1A29 N07 C09  SING N N 37 
A1A29 C04 H041 SING N N 38 
A1A29 C04 H042 SING N N 39 
A1A29 C05 H051 SING N N 40 
A1A29 C05 H052 SING N N 41 
A1A29 C06 H061 SING N N 42 
A1A29 C06 H062 SING N N 43 
A1A29 C08 H083 SING N N 44 
A1A29 C08 H082 SING N N 45 
A1A29 C08 H081 SING N N 46 
A1A29 C09 H092 SING N N 47 
A1A29 C09 H093 SING N N 48 
A1A29 C09 H091 SING N N 49 
A1A29 C11 H111 SING N N 50 
A1A29 C12 H121 SING N N 51 
A1A29 C16 H161 SING N N 52 
A1A29 C17 H172 SING N N 53 
A1A29 C17 H171 SING N N 54 
A1A29 C18 H181 SING N N 55 
A1A29 C18 H182 SING N N 56 
A1A29 C19 H192 SING N N 57 
A1A29 C19 H191 SING N N 58 
A1A29 C22 H221 SING N N 59 
A1A29 C25 H253 SING N N 60 
A1A29 C25 H251 SING N N 61 
A1A29 C25 H252 SING N N 62 
A1A29 C28 H282 SING N N 63 
A1A29 C28 H281 SING N N 64 
A1A29 C28 H283 SING N N 65 
A1A29 C31 H311 SING N N 66 
A1A29 C31 H313 SING N N 67 
A1A29 C31 H312 SING N N 68 
A1A29 C32 H321 SING N N 69 
A1A29 C34 H341 SING N N 70 
A1A29 N03 H031 SING N N 71 
# 
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 
A1A29 SMILES           ACDLabs              14.52 "CN(C)CCCNC(=O)c1ccc2nc(c3cc(OC)c(OC)c(OC)c3)n(c2c1)C1CCC1"                                                                                                                  
A1A29 InChI            InChI                1.06  "InChI=1S/C26H34N4O4/c1-29(2)13-7-12-27-26(31)17-10-11-20-21(14-17)30(19-8-6-9-19)25(28-20)18-15-22(32-3)24(34-5)23(16-18)33-4/h10-11,14-16,19H,6-9,12-13H2,1-5H3,(H,27,31)" 
A1A29 InChIKey         InChI                1.06  QSAGTNCQQMIGRY-UHFFFAOYSA-N                                                                                                                                                  
A1A29 SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)c2nc3ccc(cc3n2C4CCC4)C(=O)NCCCN(C)C"                                                                                                                      
A1A29 SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)c2nc3ccc(cc3n2C4CCC4)C(=O)NCCCN(C)C"                                                                                                                      
A1A29 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCCNC(=O)c1ccc2c(c1)n(c(n2)c3cc(c(c(c3)OC)OC)OC)C4CCC4"                                                                                                                
A1A29 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCCNC(=O)c1ccc2c(c1)n(c(n2)c3cc(c(c(c3)OC)OC)OC)C4CCC4"                                                                                                                
# 
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 
A1A29 "SYSTEMATIC NAME" ACDLabs              14.52 "1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide" 
A1A29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-cyclobutyl-~{N}-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-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 
A1A29 "Create component" 2024-08-22 RCSB 
A1A29 "Initial release"  2024-11-27 RCSB 
# 
