data_A1IBN
# 
_chem_comp.id                                    A1IBN 
_chem_comp.name                                  "5-[(~{Z})-(3,5-diethyl-4-methoxy-phenyl)diazenyl]-2-methyl-phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2024-08-30 
_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                        298.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IBN 
_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        9F8G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1IBN C2   C1  C 0 1 Y N N N N N 15.373 -14.557 19.034 -3.442 0.824  -0.453 C2   A1IBN 1  
A1IBN O4   O1  O 0 1 N N N N N N 13.975 -13.376 20.520 -1.654 1.430  -1.902 O4   A1IBN 2  
A1IBN C5   C2  C 0 1 Y N N N N N 12.965 -14.736 18.832 -1.576 -0.656 -0.768 C5   A1IBN 3  
A1IBN C6   C3  C 0 1 Y N N N N N 13.112 -15.637 17.771 -2.160 -1.570 0.112  C6   A1IBN 4  
A1IBN N7   N1  N 0 1 N N N N N N 11.795 -15.864 17.206 -1.531 -2.751 0.393  N7   A1IBN 5  
A1IBN C1   C4  C 0 1 N N N N N N 16.592 -13.896 19.633 -4.138 2.125  -0.760 C1   A1IBN 6  
A1IBN C10  C5  C 0 1 Y N N N N N 13.112 -18.659 17.118 1.699  -1.708 -0.540 C10  A1IBN 7  
A1IBN C11  C6  C 0 1 Y N N N N N 13.856 -19.761 16.710 2.516  -0.602 -0.467 C11  A1IBN 8  
A1IBN C12  C7  C 0 1 N N N N N N 14.692 -20.510 17.732 3.754  -0.522 -1.323 C12  A1IBN 9  
A1IBN C13  C8  C 0 1 N N N N N N 14.624 -19.996 19.187 4.971  -0.953 -0.501 C13  A1IBN 10 
A1IBN C14  C9  C 0 1 Y N N N N N 13.786 -20.140 15.367 2.200  0.442  0.394  C14  A1IBN 11 
A1IBN C16  C10 C 0 1 N N N N N N 15.796 -20.870 14.294 2.834  2.532  -0.543 C16  A1IBN 12 
A1IBN C17  C11 C 0 1 Y N N N N N 12.997 -19.450 14.444 1.060  0.375  1.186  C17  A1IBN 13 
A1IBN C18  C12 C 0 1 N N N N N N 12.969 -19.819 12.977 0.726  1.507  2.123  C18  A1IBN 14 
A1IBN C19  C13 C 0 1 N N N N N N 12.516 -21.217 12.680 -0.156 2.525  1.398  C19  A1IBN 15 
A1IBN C20  C14 C 0 1 Y N N N N N 12.266 -18.353 14.889 0.237  -0.728 1.120  C20  A1IBN 16 
A1IBN C21  C15 C 0 1 Y N N N N N 14.392 -15.995 17.353 -3.396 -1.277 0.695  C21  A1IBN 17 
A1IBN C22  C16 C 0 1 Y N N N N N 15.505 -15.460 17.979 -4.025 -0.082 0.413  C22  A1IBN 18 
A1IBN C3   C17 C 0 1 Y N N N N N 14.095 -14.213 19.447 -2.219 0.538  -1.047 C3   A1IBN 19 
A1IBN C9   C18 C 0 1 Y N N N N N 12.319 -17.954 16.217 0.548  -1.778 0.250  C9   A1IBN 20 
A1IBN N8   N2  N 0 1 N N N N N N 11.480 -16.824 16.440 -0.265 -2.873 0.181  N8   A1IBN 21 
A1IBN O15  O2  O 0 1 N N N N N N 14.544 -21.207 14.931 3.008  1.531  0.462  O15  A1IBN 22 
A1IBN H4   H1  H 0 1 N N N N N N 14.839 -13.113 20.815 -1.131 2.116  -1.465 H4   A1IBN 23 
A1IBN H5   H2  H 0 1 N N N N N N 11.980 -14.450 19.170 -0.625 -0.879 -1.228 H5   A1IBN 24 
A1IBN H1A  H3  H 0 1 N N N N N N 16.824 -12.978 19.074 -4.793 1.992  -1.621 H1A  A1IBN 25 
A1IBN H1B  H4  H 0 1 N N N N N N 16.393 -13.644 20.685 -4.730 2.432  0.102  H1B  A1IBN 26 
A1IBN H1C  H5  H 0 1 N N N N N N 17.447 -14.585 19.577 -3.396 2.891  -0.982 H1C  A1IBN 27 
A1IBN H10  H6  H 0 1 N N N N N N 13.150 -18.345 18.151 1.946  -2.519 -1.210 H10  A1IBN 28 
A1IBN H12B H7  H 0 0 N N N N N N 14.360 -21.559 17.732 3.644  -1.183 -2.183 H12B A1IBN 29 
A1IBN H12A H8  H 0 0 N N N N N N 15.742 -20.458 17.408 3.892  0.502  -1.668 H12A A1IBN 30 
A1IBN H13C H9  H 0 0 N N N N N N 15.268 -20.617 19.826 5.080  -0.292 0.359  H13C A1IBN 31 
A1IBN H13B H10 H 0 0 N N N N N N 14.969 -18.952 19.223 4.832  -1.977 -0.156 H13B A1IBN 32 
A1IBN H13A H11 H 0 0 N N N N N N 13.586 -20.052 19.548 5.866  -0.895 -1.120 H13A A1IBN 33 
A1IBN H16A H12 H 0 0 N N N N N N 16.313 -21.792 13.989 3.618  3.284  -0.447 H16A A1IBN 34 
A1IBN H16B H13 H 0 0 N N N N N N 15.601 -20.249 13.407 2.892  2.071  -1.529 H16B A1IBN 35 
A1IBN H16C H14 H 0 0 N N N N N N 16.428 -20.312 15.000 1.860  3.005  -0.420 H16C A1IBN 36 
A1IBN H18B H15 H 0 0 N N N N N N 13.986 -19.698 12.576 0.194  1.117  2.990  H18B A1IBN 37 
A1IBN H18A H16 H 0 0 N N N N N N 12.288 -19.124 12.464 1.647  1.991  2.449  H18A A1IBN 38 
A1IBN H19C H17 H 0 0 N N N N N N 12.531 -21.385 11.593 -0.291 3.404  2.029  H19C A1IBN 39 
A1IBN H19B H18 H 0 0 N N N N N N 13.191 -21.933 13.171 0.321  2.819  0.463  H19B A1IBN 40 
A1IBN H19A H19 H 0 0 N N N N N N 11.493 -21.359 13.059 -1.127 2.078  1.185  H19A A1IBN 41 
A1IBN H20  H20 H 0 1 N N N N N N 11.649 -17.805 14.192 -0.648 -0.780 1.736  H20  A1IBN 42 
A1IBN H21  H21 H 0 1 N N N N N N 14.516 -16.692 16.538 -3.853 -1.981 1.376  H21  A1IBN 43 
A1IBN H22  H22 H 0 1 N N N N N N 16.491 -15.746 17.645 -4.976 0.147  0.871  H22  A1IBN 44 
# 
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 
A1IBN C19 C18  SING N N 1  
A1IBN C18 C17  SING N N 2  
A1IBN C16 O15  SING N N 3  
A1IBN C17 C20  DOUB Y N 4  
A1IBN C17 C14  SING Y N 5  
A1IBN C20 C9   SING Y N 6  
A1IBN O15 C14  SING N N 7  
A1IBN C14 C11  DOUB Y N 8  
A1IBN C9  N8   SING N N 9  
A1IBN C9  C10  DOUB Y N 10 
A1IBN N8  N7   DOUB N N 11 
A1IBN C11 C10  SING Y N 12 
A1IBN C11 C12  SING N N 13 
A1IBN N7  C6   SING N N 14 
A1IBN C21 C6   DOUB Y N 15 
A1IBN C21 C22  SING Y N 16 
A1IBN C12 C13  SING N N 17 
A1IBN C6  C5   SING Y N 18 
A1IBN C22 C2   DOUB Y N 19 
A1IBN C5  C3   DOUB Y N 20 
A1IBN C2  C3   SING Y N 21 
A1IBN C2  C1   SING N N 22 
A1IBN C3  O4   SING N N 23 
A1IBN O4  H4   SING N N 24 
A1IBN C5  H5   SING N N 25 
A1IBN C1  H1A  SING N N 26 
A1IBN C1  H1B  SING N N 27 
A1IBN C1  H1C  SING N N 28 
A1IBN C10 H10  SING N N 29 
A1IBN C12 H12B SING N N 30 
A1IBN C12 H12A SING N N 31 
A1IBN C13 H13C SING N N 32 
A1IBN C13 H13B SING N N 33 
A1IBN C13 H13A SING N N 34 
A1IBN C16 H16A SING N N 35 
A1IBN C16 H16B SING N N 36 
A1IBN C16 H16C SING N N 37 
A1IBN C18 H18B SING N N 38 
A1IBN C18 H18A SING N N 39 
A1IBN C19 H19C SING N N 40 
A1IBN C19 H19B SING N N 41 
A1IBN C19 H19A SING N N 42 
A1IBN C20 H20  SING N N 43 
A1IBN C21 H21  SING N N 44 
A1IBN C22 H22  SING N N 45 
# 
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 
A1IBN InChI            InChI                1.06  "InChI=1S/C18H22N2O2/c1-5-13-9-16(10-14(6-2)18(13)22-4)20-19-15-8-7-12(3)17(21)11-15/h7-11,21H,5-6H2,1-4H3/b20-19-" 
A1IBN InChIKey         InChI                1.06  BEBLURJWHJAXSU-VXPUYCOJSA-N                                                                                         
A1IBN SMILES_CANONICAL CACTVS               3.385 "CCc1cc(cc(CC)c1OC)N=Nc2ccc(C)c(O)c2"                                                                               
A1IBN SMILES           CACTVS               3.385 "CCc1cc(cc(CC)c1OC)N=Nc2ccc(C)c(O)c2"                                                                               
A1IBN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cc(cc(c1OC)CC)/N=N\c2ccc(c(c2)O)C"                                                                             
A1IBN SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cc(cc(c1OC)CC)N=Nc2ccc(c(c2)O)C"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IBN 
_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        "5-[(~{Z})-(3,5-diethyl-4-methoxy-phenyl)diazenyl]-2-methyl-phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IBN "Create component" 2024-05-14 PDBE 
A1IBN "Initial release"  2024-09-04 RCSB 
# 
