data_A1D7W
# 
_chem_comp.id                                    A1D7W 
_chem_comp.name                                  "dodecyl 1H-benzimidazole-5-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-16 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        330.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7W 
_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        8Z23 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D7W C1  C1  C 0 1 N N N N N N -5.173  -22.838 -3.411 12.475  -0.856 0.000  C1  A1D7W 1  
A1D7W C2  C2  C 0 1 N N N N N N -6.600  -22.776 -2.899 11.288  0.109  0.000  C2  A1D7W 2  
A1D7W C3  C3  C 0 1 N N N N N N -7.498  -21.772 -3.579 9.982   -0.688 0.000  C3  A1D7W 3  
A1D7W C4  C4  C 0 1 N N N N N N -6.861  -20.978 -4.696 8.795   0.278  -0.000 C4  A1D7W 4  
A1D7W C5  C5  C 0 1 N N N N N N -7.832  -20.245 -5.570 7.489   -0.519 0.000  C5  A1D7W 5  
A1D7W C6  C6  C 0 1 N N N N N N -8.918  -21.118 -6.110 6.302   0.446  -0.000 C6  A1D7W 6  
A1D7W C7  C7  C 0 1 N N N N N N -10.260 -20.827 -5.537 4.996   -0.351 0.000  C7  A1D7W 7  
A1D7W C8  C8  C 0 1 N N N N N N -10.986 -19.742 -6.284 3.809   0.615  -0.000 C8  A1D7W 8  
A1D7W C9  C9  C 0 1 N N N N N N -12.027 -19.011 -5.482 2.503   -0.183 -0.000 C9  A1D7W 9  
A1D7W C10 C10 C 0 1 N N N N N N -12.821 -19.887 -4.549 1.317   0.783  -0.000 C10 A1D7W 10 
A1D7W C11 C11 C 0 1 N N N N N N -13.870 -20.716 -5.241 0.011   -0.014 -0.000 C11 A1D7W 11 
A1D7W C12 C12 C 0 1 N N N N N N -14.803 -19.941 -6.145 -1.176  0.951  -0.001 C12 A1D7W 12 
A1D7W O1  O1  O 0 1 N N N N N N -15.271 -18.768 -5.443 -2.416  0.195  -0.000 O1  A1D7W 13 
A1D7W C13 C13 C 0 1 N N N N N N -15.873 -19.022 -4.290 -3.563  0.901  -0.001 C13 A1D7W 14 
A1D7W O2  O2  O 0 1 N N N N N N -16.938 -19.589 -4.230 -3.529  2.115  -0.001 O2  A1D7W 15 
A1D7W C14 C14 C 0 1 Y N N N N N -15.113 -18.488 -3.120 -4.861  0.199  -0.000 C14 A1D7W 16 
A1D7W C15 C15 C 0 1 Y N N N N N -14.557 -17.194 -3.197 -4.898  -1.202 -0.000 C15 A1D7W 17 
A1D7W C16 C16 C 0 1 Y N N N N N -13.869 -16.631 -2.143 -6.092  -1.862 0.001  C16 A1D7W 18 
A1D7W C17 C17 C 0 1 Y N N N N N -13.750 -17.386 -0.988 -7.285  -1.148 0.000  C17 A1D7W 19 
A1D7W N1  N1  N 0 1 Y N N N N N -13.164 -17.117 0.216  -8.615  -1.510 -0.000 N1  A1D7W 20 
A1D7W C18 C18 C 0 1 Y N N N N N -13.330 -18.210 0.975  -9.348  -0.364 -0.001 C18 A1D7W 21 
A1D7W N2  N2  N 0 1 Y N N N N N -13.992 -19.182 0.378  -8.561  0.672  -0.001 N2  A1D7W 22 
A1D7W C19 C19 C 0 1 Y N N N N N -14.286 -18.675 -0.884 -7.267  0.259  -0.000 C19 A1D7W 23 
A1D7W C20 C20 C 0 1 Y N N N N N -14.976 -19.243 -1.955 -6.046  0.930  0.005  C20 A1D7W 24 
A1D7W H3  H1  H 0 1 N N N N N N -4.613  -23.599 -2.847 13.405  -0.288 0.000  H3  A1D7W 25 
A1D7W H1  H2  H 0 1 N N N N N N -5.178  -23.103 -4.479 12.432  -1.484 0.891  H1  A1D7W 26 
A1D7W H2  H3  H 0 1 N N N N N N -4.693  -21.857 -3.279 12.432  -1.484 -0.889 H2  A1D7W 27 
A1D7W H4  H4  H 0 1 N N N N N N -7.049  -23.772 -3.028 11.330  0.738  0.890  H4  A1D7W 28 
A1D7W H5  H5  H 0 1 N N N N N N -6.564  -22.526 -1.828 11.330  0.737  -0.890 H5  A1D7W 29 
A1D7W H6  H6  H 0 1 N N N N N N -8.358  -22.316 -3.998 9.939   -1.316 -0.890 H6  A1D7W 30 
A1D7W H7  H7  H 0 1 N N N N N N -7.850  -21.061 -2.817 9.939   -1.315 0.890  H7  A1D7W 31 
A1D7W H9  H8  H 0 1 N N N N N N -6.178  -20.241 -4.248 8.837   0.906  0.890  H9  A1D7W 32 
A1D7W H8  H9  H 0 1 N N N N N N -6.287  -21.673 -5.327 8.837   0.905  -0.890 H8  A1D7W 33 
A1D7W H11 H10 H 0 1 N N N N N N -8.293  -19.439 -4.980 7.447   -1.148 -0.890 H11 A1D7W 34 
A1D7W H10 H11 H 0 1 N N N N N N -7.280  -19.810 -6.417 7.447   -1.147 0.890  H10 A1D7W 35 
A1D7W H13 H12 H 0 1 N N N N N N -8.968  -20.977 -7.200 6.345   1.074  0.890  H13 A1D7W 36 
A1D7W H12 H13 H 0 1 N N N N N N -8.665  -22.165 -5.887 6.345   1.074  -0.890 H12 A1D7W 37 
A1D7W H14 H14 H 0 1 N N N N N N -10.865 -21.745 -5.573 4.954   -0.979 -0.890 H14 A1D7W 38 
A1D7W H15 H15 H 0 1 N N N N N N -10.135 -20.511 -4.491 4.954   -0.979 0.890  H15 A1D7W 39 
A1D7W H17 H16 H 0 1 N N N N N N -10.243 -19.008 -6.629 3.852   1.243  0.890  H17 A1D7W 40 
A1D7W H16 H17 H 0 1 N N N N N N -11.482 -20.198 -7.153 3.852   1.242  -0.891 H16 A1D7W 41 
A1D7W H19 H18 H 0 1 N N N N N N -11.521 -18.240 -4.883 2.461   -0.811 -0.890 H19 A1D7W 42 
A1D7W H18 H19 H 0 1 N N N N N N -12.727 -18.531 -6.182 2.461   -0.810 0.890  H18 A1D7W 43 
A1D7W H20 H20 H 0 1 N N N N N N -12.125 -20.566 -4.035 1.359   1.411  0.889  H20 A1D7W 44 
A1D7W H21 H21 H 0 1 N N N N N N -13.320 -19.244 -3.809 1.359   1.411  -0.891 H21 A1D7W 45 
A1D7W H23 H22 H 0 1 N N N N N N -13.358 -21.476 -5.850 -0.032  -0.642 -0.890 H23 A1D7W 46 
A1D7W H22 H23 H 0 1 N N N N N N -14.477 -21.212 -4.469 -0.032  -0.642 0.890  H22 A1D7W 47 
A1D7W H25 H24 H 0 1 N N N N N N -14.266 -19.636 -7.055 -1.134  1.579  0.889  H25 A1D7W 48 
A1D7W H24 H25 H 0 1 N N N N N N -15.660 -20.573 -6.419 -1.134  1.579  -0.891 H24 A1D7W 49 
A1D7W H26 H26 H 0 1 N N N N N N -14.674 -16.627 -4.109 -3.975  -1.763 -0.001 H26 A1D7W 50 
A1D7W H27 H27 H 0 1 N N N N N N -13.441 -15.642 -2.215 -6.110  -2.942 0.001  H27 A1D7W 51 
A1D7W H28 H28 H 0 1 N N N N N N -12.702 -16.271 0.480  -8.963  -2.415 -0.001 H28 A1D7W 52 
A1D7W H29 H29 H 0 1 N N N N N N -12.955 -18.287 1.985  -10.427 -0.321 -0.002 H29 A1D7W 53 
A1D7W H30 H31 H 0 1 N N N N N N -15.392 -20.237 -1.884 -6.018  2.010  0.009  H30 A1D7W 54 
# 
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 
A1D7W C1  C2  SING N N 1  
A1D7W C2  C3  SING N N 2  
A1D7W C3  C4  SING N N 3  
A1D7W C4  C5  SING N N 4  
A1D7W C5  C6  SING N N 5  
A1D7W C6  C7  SING N N 6  
A1D7W C7  C8  SING N N 7  
A1D7W C8  C9  SING N N 8  
A1D7W C9  C10 SING N N 9  
A1D7W C10 C11 SING N N 10 
A1D7W C11 C12 SING N N 11 
A1D7W C12 O1  SING N N 12 
A1D7W O1  C13 SING N N 13 
A1D7W C13 O2  DOUB N N 14 
A1D7W C13 C14 SING N N 15 
A1D7W C14 C15 DOUB Y N 16 
A1D7W C15 C16 SING Y N 17 
A1D7W C16 C17 DOUB Y N 18 
A1D7W C17 N1  SING Y N 19 
A1D7W N1  C18 SING Y N 20 
A1D7W C18 N2  DOUB Y N 21 
A1D7W N2  C19 SING Y N 22 
A1D7W C19 C20 DOUB Y N 23 
A1D7W C14 C20 SING Y N 24 
A1D7W C17 C19 SING Y N 25 
A1D7W C1  H3  SING N N 26 
A1D7W C1  H1  SING N N 27 
A1D7W C1  H2  SING N N 28 
A1D7W C2  H4  SING N N 29 
A1D7W C2  H5  SING N N 30 
A1D7W C3  H6  SING N N 31 
A1D7W C3  H7  SING N N 32 
A1D7W C4  H9  SING N N 33 
A1D7W C4  H8  SING N N 34 
A1D7W C5  H11 SING N N 35 
A1D7W C5  H10 SING N N 36 
A1D7W C6  H13 SING N N 37 
A1D7W C6  H12 SING N N 38 
A1D7W C7  H14 SING N N 39 
A1D7W C7  H15 SING N N 40 
A1D7W C8  H17 SING N N 41 
A1D7W C8  H16 SING N N 42 
A1D7W C9  H19 SING N N 43 
A1D7W C9  H18 SING N N 44 
A1D7W C10 H20 SING N N 45 
A1D7W C10 H21 SING N N 46 
A1D7W C11 H23 SING N N 47 
A1D7W C11 H22 SING N N 48 
A1D7W C12 H25 SING N N 49 
A1D7W C12 H24 SING N N 50 
A1D7W C15 H26 SING N N 51 
A1D7W C16 H27 SING N N 52 
A1D7W N1  H28 SING N N 53 
A1D7W C18 H29 SING N N 54 
A1D7W C20 H30 SING N N 55 
# 
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 
A1D7W InChI            InChI                1.06  "InChI=1S/C20H30N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-24-20(23)17-12-13-18-19(15-17)22-16-21-18/h12-13,15-16H,2-11,14H2,1H3,(H,21,22)" 
A1D7W InChIKey         InChI                1.06  VXKKXAFRWVJMCS-UHFFFAOYSA-N                                                                                                       
A1D7W SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCOC(=O)c1ccc2[nH]cnc2c1"                                                                                              
A1D7W SMILES           CACTVS               3.385 "CCCCCCCCCCCCOC(=O)c1ccc2[nH]cnc2c1"                                                                                              
A1D7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCOC(=O)c1ccc2c(c1)nc[nH]2"                                                                                            
A1D7W SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCOC(=O)c1ccc2c(c1)nc[nH]2"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1D7W 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "dodecyl 1~{H}-benzimidazole-5-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7W "Create component" 2024-04-16 PDBC 
A1D7W "Initial release"  2025-12-03 RCSB 
# 
