data_A1L09
# 
_chem_comp.id                                    A1L09 
_chem_comp.name                                  "~{N}-[(2~{S})-1-[[4-[(dimethylamino)methyl]phenyl]methylamino]-1-oxidanylidene-hexan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H40 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-24 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        480.642 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L09 
_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        8Z7E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L09 C10 C1  C 0 1 N N N N N N 133.552 22.347 129.714 0.047   2.494  -0.652 C10 A1L09 1  
A1L09 C11 C2  C 0 1 N N N N N N 132.072 22.001 129.421 -0.290  3.549  -1.709 C11 A1L09 2  
A1L09 C12 C3  C 0 1 N N N N N N 131.288 21.636 130.668 0.499   4.828  -1.422 C12 A1L09 3  
A1L09 C13 C4  C 0 1 N N N N N N 133.059 25.977 131.063 -1.272  -1.054 -0.093 C13 A1L09 4  
A1L09 C16 C5  C 0 1 N N N N N N 131.466 27.001 132.700 -3.456  -2.126 -0.230 C16 A1L09 5  
A1L09 C01 C6  C 0 1 N N N N N N 135.974 28.459 123.890 6.163   -1.963 -0.703 C01 A1L09 6  
A1L09 C02 C7  C 0 1 Y N N N N N 135.828 27.542 125.021 5.183   -0.983 -0.109 C02 A1L09 7  
A1L09 N03 N1  N 0 1 Y N N N N N 134.831 27.498 125.928 3.855   -0.946 -0.220 N03 A1L09 8  
A1L09 C04 C8  C 0 1 Y N N N N N 135.051 26.496 126.864 3.367   0.134  0.490  C04 A1L09 9  
A1L09 C05 C9  C 0 1 N N N N N N 134.136 26.166 127.937 1.954   0.514  0.611  C05 A1L09 10 
A1L09 O06 O1  O 0 1 N N N N N N 133.032 26.708 127.918 1.640   1.490  1.266  O06 A1L09 11 
A1L09 N07 N2  N 0 1 N N N N N N 134.393 25.278 128.971 1.005   -0.218 -0.004 N07 A1L09 12 
A1L09 C08 C10 C 0 1 N N S N N N 133.423 24.894 129.979 -0.405  0.161  0.117  C08 A1L09 13 
A1L09 C09 C11 C 0 1 N N N N N N 133.783 23.568 130.631 -0.742  1.215  -0.939 C09 A1L09 14 
A1L09 O14 O2  O 0 1 N N N N N N 133.924 26.796 131.374 -0.762  -2.131 -0.320 O14 A1L09 15 
A1L09 N15 N3  N 0 1 N N N N N N 131.820 26.010 131.678 -2.614  -0.945 -0.027 N15 A1L09 16 
A1L09 C17 C12 C 0 1 Y N N N N N 130.639 28.149 132.180 -4.906  -1.736 -0.106 C17 A1L09 17 
A1L09 C18 C13 C 0 1 Y N N N N N 130.469 28.360 130.808 -5.531  -1.782 1.126  C18 A1L09 18 
A1L09 C19 C14 C 0 1 Y N N N N N 129.701 29.407 130.295 -6.862  -1.425 1.239  C19 A1L09 19 
A1L09 C20 C15 C 0 1 Y N N N N N 129.045 30.328 131.119 -7.567  -1.022 0.121  C20 A1L09 20 
A1L09 C21 C16 C 0 1 N N N N N N 128.205 31.460 130.506 -9.018  -0.632 0.245  C21 A1L09 21 
A1L09 N22 N4  N 0 1 N N N N N N 128.819 32.820 130.361 -9.116  0.807  0.523  N22 A1L09 22 
A1L09 C23 C17 C 0 1 N N N N N N 129.109 33.461 131.674 -8.639  1.598  -0.618 C23 A1L09 23 
A1L09 C24 C18 C 0 1 N N N N N N 130.092 32.811 129.575 -10.491 1.180  0.884  C24 A1L09 24 
A1L09 C25 C19 C 0 1 Y N N N N N 129.209 30.115 132.494 -6.942  -0.975 -1.111 C25 A1L09 25 
A1L09 C26 C20 C 0 1 Y N N N N N 129.983 29.059 133.007 -5.610  -1.328 -1.224 C26 A1L09 26 
A1L09 C27 C21 C 0 1 Y N N N N N 136.252 25.848 126.491 4.422   0.790  1.062  C27 A1L09 27 
A1L09 C28 C22 C 0 1 N N N N N N 136.939 24.687 127.131 4.356   2.024  1.924  C28 A1L09 28 
A1L09 C29 C23 C 0 1 Y N N N N N 136.743 26.522 125.327 5.577   0.090  0.690  C29 A1L09 29 
A1L09 C30 C24 C 0 1 N N N N N N 137.948 26.353 124.506 6.991   0.333  1.015  C30 A1L09 30 
A1L09 O31 O3  O 0 1 N N N N N N 138.828 25.546 124.712 7.373   1.361  1.533  O31 A1L09 31 
A1L09 C32 C25 C 0 1 N N N N N N 138.123 27.312 123.326 7.940   -0.800 0.653  C32 A1L09 32 
A1L09 C33 C26 C 0 1 N N N N N N 136.828 27.901 122.760 7.556   -1.329 -0.733 C33 A1L09 33 
A1L09 C34 C27 C 0 1 N N N N N N 137.145 28.994 121.739 7.562   -0.172 -1.733 C34 A1L09 34 
A1L09 C35 C28 C 0 1 N N N N N N 136.085 26.786 122.028 8.579   -2.379 -1.172 C35 A1L09 35 
A1L09 H1  H1  H 0 1 N N N N N N 134.016 21.472 130.193 1.114   2.277  -0.683 H1  A1L09 36 
A1L09 H2  H2  H 0 1 N N N N N N 134.050 22.546 128.753 -0.219  2.871  0.335  H2  A1L09 37 
A1L09 H3  H3  H 0 1 N N N N N N 131.595 22.873 128.950 -0.024  3.172  -2.696 H3  A1L09 38 
A1L09 H4  H4  H 0 1 N N N N N N 132.043 21.148 128.727 -1.358  3.766  -1.678 H4  A1L09 39 
A1L09 H5  H5  H 0 1 N N N N N N 130.249 21.402 130.393 0.233   5.205  -0.434 H5  A1L09 40 
A1L09 H6  H6  H 0 1 N N N N N N 131.747 20.758 131.146 1.566   4.611  -1.453 H6  A1L09 41 
A1L09 H7  H7  H 0 1 N N N N N N 131.300 22.483 131.369 0.259   5.579  -2.174 H7  A1L09 42 
A1L09 H8  H8  H 0 1 N N N N N N 130.894 26.493 133.491 -3.273  -2.536 -1.224 H8  A1L09 43 
A1L09 H9  H9  H 0 1 N N N N N N 132.396 27.408 133.124 -3.216  -2.877 0.522  H9  A1L09 44 
A1L09 H10 H10 H 0 1 N N N N N N 136.440 29.387 124.253 6.187   -2.867 -0.095 H10 A1L09 45 
A1L09 H11 H11 H 0 1 N N N N N N 134.973 28.682 123.492 5.855   -2.216 -1.718 H11 A1L09 46 
A1L09 H12 H12 H 0 1 N N N N N N 134.038 28.107 125.927 3.316   -1.578 -0.720 H12 A1L09 47 
A1L09 H13 H13 H 0 1 N N N N N N 135.307 24.876 129.025 1.255   -0.996 -0.526 H13 A1L09 48 
A1L09 H14 H14 H 0 1 N N N N N N 132.482 24.708 129.441 -0.588  0.570  1.110  H14 A1L09 49 
A1L09 H15 H15 H 0 1 N N N N N N 133.168 23.446 131.535 -1.810  1.432  -0.909 H15 A1L09 50 
A1L09 H16 H16 H 0 1 N N N N N N 134.846 23.596 130.912 -0.476  0.838  -1.927 H16 A1L09 51 
A1L09 H17 H17 H 0 1 N N N N N N 131.137 25.329 131.415 -3.022  -0.084 0.155  H17 A1L09 52 
A1L09 H18 H18 H 0 1 N N N N N N 130.952 27.685 130.117 -4.980  -2.097 2.000  H18 A1L09 53 
A1L09 H19 H19 H 0 1 N N N N N N 129.610 29.510 129.224 -7.350  -1.461 2.202  H19 A1L09 54 
A1L09 H20 H20 H 0 1 N N N N N N 127.310 31.575 131.135 -9.536  -0.858 -0.687 H20 A1L09 55 
A1L09 H21 H21 H 0 1 N N N N N N 127.906 31.132 129.500 -9.476  -1.192 1.060  H21 A1L09 56 
A1L09 H23 H23 H 0 1 N N N N N N 128.192 33.485 132.281 -9.243  1.370  -1.497 H23 A1L09 57 
A1L09 H24 H24 H 0 1 N N N N N N 129.883 32.883 132.201 -8.723  2.659  -0.386 H24 A1L09 58 
A1L09 H25 H25 H 0 1 N N N N N N 129.467 34.488 131.509 -7.596  1.352  -0.820 H25 A1L09 59 
A1L09 H26 H26 H 0 1 N N N N N N 130.488 33.835 129.506 -10.795 0.630  1.775  H26 A1L09 60 
A1L09 H27 H27 H 0 1 N N N N N N 130.828 32.166 130.077 -10.535 2.250  1.085  H27 A1L09 61 
A1L09 H28 H28 H 0 1 N N N N N N 129.896 32.425 128.564 -11.162 0.937  0.060  H28 A1L09 62 
A1L09 H29 H29 H 0 1 N N N N N N 128.723 30.787 133.186 -7.493  -0.660 -1.985 H29 A1L09 63 
A1L09 H30 H30 H 0 1 N N N N N N 130.072 28.949 134.078 -5.121  -1.288 -2.186 H30 A1L09 64 
A1L09 H31 H31 H 0 1 N N N N N N 137.645 25.052 127.891 4.251   1.732  2.969  H31 A1L09 65 
A1L09 H32 H32 H 0 1 N N N N N N 136.191 24.036 127.608 5.269   2.605  1.798  H32 A1L09 66 
A1L09 H33 H33 H 0 1 N N N N N N 137.486 24.117 126.365 3.498   2.628  1.628  H33 A1L09 67 
A1L09 H34 H34 H 0 1 N N N N N N 138.629 26.765 122.517 8.965   -0.429 0.633  H34 A1L09 68 
A1L09 H35 H35 H 0 1 N N N N N N 138.758 28.146 123.658 7.854   -1.600 1.388  H35 A1L09 69 
A1L09 H36 H36 H 0 1 N N N N N N 137.682 29.816 122.235 8.559   0.269  -1.773 H36 A1L09 70 
A1L09 H37 H37 H 0 1 N N N N N N 137.773 28.576 120.938 7.290   -0.544 -2.721 H37 A1L09 71 
A1L09 H38 H38 H 0 1 N N N N N N 136.208 29.376 121.308 6.843   0.584  -1.419 H38 A1L09 72 
A1L09 H39 H39 H 0 1 N N N N N N 135.841 25.981 122.736 8.586   -3.201 -0.456 H39 A1L09 73 
A1L09 H40 H40 H 0 1 N N N N N N 135.157 27.187 121.595 8.309   -2.759 -2.158 H40 A1L09 74 
A1L09 H41 H41 H 0 1 N N N N N N 136.722 26.387 121.225 9.569   -1.926 -1.215 H41 A1L09 75 
# 
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 
A1L09 C34 C33 SING N N 1  
A1L09 C35 C33 SING N N 2  
A1L09 C33 C32 SING N N 3  
A1L09 C33 C01 SING N N 4  
A1L09 C32 C30 SING N N 5  
A1L09 C01 C02 SING N N 6  
A1L09 C30 O31 DOUB N N 7  
A1L09 C30 C29 SING N N 8  
A1L09 C02 C29 DOUB Y N 9  
A1L09 C02 N03 SING Y N 10 
A1L09 C29 C27 SING Y N 11 
A1L09 N03 C04 SING Y N 12 
A1L09 C27 C04 DOUB Y N 13 
A1L09 C27 C28 SING N N 14 
A1L09 C04 C05 SING N N 15 
A1L09 O06 C05 DOUB N N 16 
A1L09 C05 N07 SING N N 17 
A1L09 N07 C08 SING N N 18 
A1L09 C11 C10 SING N N 19 
A1L09 C11 C12 SING N N 20 
A1L09 C24 N22 SING N N 21 
A1L09 C10 C09 SING N N 22 
A1L09 C08 C09 SING N N 23 
A1L09 C08 C13 SING N N 24 
A1L09 C19 C18 DOUB Y N 25 
A1L09 C19 C20 SING Y N 26 
A1L09 N22 C21 SING N N 27 
A1L09 N22 C23 SING N N 28 
A1L09 C21 C20 SING N N 29 
A1L09 C18 C17 SING Y N 30 
A1L09 C13 O14 DOUB N N 31 
A1L09 C13 N15 SING N N 32 
A1L09 C20 C25 DOUB Y N 33 
A1L09 N15 C16 SING N N 34 
A1L09 C17 C16 SING N N 35 
A1L09 C17 C26 DOUB Y N 36 
A1L09 C25 C26 SING Y N 37 
A1L09 C10 H1  SING N N 38 
A1L09 C10 H2  SING N N 39 
A1L09 C11 H3  SING N N 40 
A1L09 C11 H4  SING N N 41 
A1L09 C12 H5  SING N N 42 
A1L09 C12 H6  SING N N 43 
A1L09 C12 H7  SING N N 44 
A1L09 C16 H8  SING N N 45 
A1L09 C16 H9  SING N N 46 
A1L09 C01 H10 SING N N 47 
A1L09 C01 H11 SING N N 48 
A1L09 N03 H12 SING N N 49 
A1L09 N07 H13 SING N N 50 
A1L09 C08 H14 SING N N 51 
A1L09 C09 H15 SING N N 52 
A1L09 C09 H16 SING N N 53 
A1L09 N15 H17 SING N N 54 
A1L09 C18 H18 SING N N 55 
A1L09 C19 H19 SING N N 56 
A1L09 C21 H20 SING N N 57 
A1L09 C21 H21 SING N N 58 
A1L09 C23 H23 SING N N 59 
A1L09 C23 H24 SING N N 60 
A1L09 C23 H25 SING N N 61 
A1L09 C24 H26 SING N N 62 
A1L09 C24 H27 SING N N 63 
A1L09 C24 H28 SING N N 64 
A1L09 C25 H29 SING N N 65 
A1L09 C26 H30 SING N N 66 
A1L09 C28 H31 SING N N 67 
A1L09 C28 H32 SING N N 68 
A1L09 C28 H33 SING N N 69 
A1L09 C32 H34 SING N N 70 
A1L09 C32 H35 SING N N 71 
A1L09 C34 H36 SING N N 72 
A1L09 C34 H37 SING N N 73 
A1L09 C34 H38 SING N N 74 
A1L09 C35 H39 SING N N 75 
A1L09 C35 H40 SING N N 76 
A1L09 C35 H41 SING N N 77 
# 
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 
A1L09 InChI            InChI                1.06  "InChI=1S/C28H40N4O3/c1-7-8-9-21(26(34)29-16-19-10-12-20(13-11-19)17-32(5)6)31-27(35)25-18(2)24-22(30-25)14-28(3,4)15-23(24)33/h10-13,21,30H,7-9,14-17H2,1-6H3,(H,29,34)(H,31,35)/t21-/m0/s1" 
A1L09 InChIKey         InChI                1.06  FJJHERPTGMLTTQ-NRFANRHFSA-N                                                                                                                                                                   
A1L09 SMILES_CANONICAL CACTVS               3.385 "CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccc(CN(C)C)cc3"                                                                                                                         
A1L09 SMILES           CACTVS               3.385 "CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccc(CN(C)C)cc3"                                                                                                                          
A1L09 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@@H](C(=O)NCc1ccc(cc1)CN(C)C)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C"                                                                                                                      
A1L09 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC(C(=O)NCc1ccc(cc1)CN(C)C)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1L09 
_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        "~{N}-[(2~{S})-1-[[4-[(dimethylamino)methyl]phenyl]methylamino]-1-oxidanylidene-hexan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-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 
A1L09 "Create component" 2024-04-24 PDBJ 
A1L09 "Initial release"  2025-01-22 RCSB 
# 
