data_A1L07
# 
_chem_comp.id                                    A1L07 
_chem_comp.name                                  "3,6,6-trimethyl-~{N}-[(2~{S})-1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]amino]-1-oxidanylidene-hexan-2-yl]-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H42 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-24 
_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                        522.679 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L07 
_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        8Z7C 
_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 
A1L07 C01 C1  C 0 1 N N N N N N 25.710 -7.455  181.525 5.759   2.923  0.678  C01 A1L07 1  
A1L07 C02 C2  C 0 1 Y N N N N N 27.122 -6.960  181.611 5.327   1.576  0.157  C02 A1L07 2  
A1L07 N03 N1  N 0 1 Y N N N N N 28.264 -7.471  180.992 4.105   1.043  0.107  N03 A1L07 3  
A1L07 C04 C3  C 0 1 Y N N N N N 29.387 -6.714  181.356 4.180   -0.220 -0.448 C04 A1L07 4  
A1L07 C05 C4  C 0 1 N N N N N N 30.738 -7.005  180.837 3.047   -1.127 -0.671 C05 A1L07 5  
A1L07 O06 O1  O 0 1 N N N N N N 30.812 -7.911  180.001 3.233   -2.221 -1.170 O06 A1L07 6  
A1L07 N07 N2  N 0 1 N N N N N N 31.912 -6.352  181.213 1.801   -0.748 -0.322 N07 A1L07 7  
A1L07 C08 C5  C 0 1 N N S N N N 33.217 -6.714  180.561 0.671   -1.653 -0.545 C08 A1L07 8  
A1L07 C09 C6  C 0 1 N N N N N N 34.313 -5.669  180.916 0.550   -2.618 0.637  C09 A1L07 9  
A1L07 C10 C7  C 0 1 N N N N N N 34.067 -4.337  180.146 1.786   -3.519 0.688  C10 A1L07 10 
A1L07 C11 C8  C 0 1 N N N N N N 34.346 -4.448  178.632 1.665   -4.484 1.870  C11 A1L07 11 
A1L07 C12 C9  C 0 1 N N N N N N 35.843 -4.549  178.339 2.901   -5.384 1.921  C12 A1L07 12 
A1L07 C13 C10 C 0 1 N N N N N N 33.706 -8.237  180.923 -0.598  -0.851 -0.670 C13 A1L07 13 
A1L07 O14 O2  O 0 1 N N N N N N 33.297 -8.723  181.981 -0.562  0.358  -0.582 O14 A1L07 14 
A1L07 N15 N3  N 0 1 N N N N N N 34.573 -8.962  180.046 -1.773  -1.477 -0.880 N15 A1L07 15 
A1L07 C16 C11 C 0 1 Y N N N N N 35.139 -10.294 180.190 -2.964  -0.739 -0.908 C16 A1L07 16 
A1L07 C17 C12 C 0 1 Y N N N N N 36.501 -10.509 180.039 -4.134  -1.289 -0.399 C17 A1L07 17 
A1L07 C18 C13 C 0 1 Y N N N N N 37.103 -11.804 180.167 -5.307  -0.561 -0.427 C18 A1L07 18 
A1L07 C19 C14 C 0 1 Y N N N N N 36.326 -12.931 180.453 -5.318  0.718  -0.964 C19 A1L07 19 
A1L07 O20 O3  O 0 1 N N N N N N 36.953 -14.159 180.566 -6.474  1.433  -0.992 O20 A1L07 20 
A1L07 C21 C15 C 0 1 N N N N N N 36.727 -15.117 179.500 -7.616  0.846  -0.365 C21 A1L07 21 
A1L07 C22 C16 C 0 1 N N N N N N 37.295 -14.687 178.133 -7.588  1.149  1.136  C22 A1L07 22 
A1L07 C23 C17 C 0 1 N N N N N N 38.809 -14.463 178.243 -8.843  0.570  1.792  C23 A1L07 23 
A1L07 N24 N4  N 0 1 N N N N N N 39.585 -15.722 178.659 -10.037 1.164  1.177  N24 A1L07 24 
A1L07 C25 C18 C 0 1 N N N N N N 39.498 -16.704 177.639 -11.257 0.736  1.874  C25 A1L07 25 
A1L07 C26 C19 C 0 1 N N N N N N 38.913 -16.240 179.940 -10.110 0.846  -0.255 C26 A1L07 26 
A1L07 C27 C20 C 0 1 N N N N N N 37.410 -16.462 179.778 -8.892  1.434  -0.972 C27 A1L07 27 
A1L07 C28 C21 C 0 1 Y N N N N N 34.948 -12.731 180.607 -4.150  1.267  -1.473 C28 A1L07 28 
A1L07 C29 C22 C 0 1 Y N N N N N 34.348 -11.432 180.478 -2.975  0.543  -1.440 C29 A1L07 29 
A1L07 C30 C23 C 0 1 Y N N N N N 28.954 -5.663  182.201 5.486   -0.482 -0.755 C30 A1L07 30 
A1L07 C31 C24 C 0 1 N N N N N N 29.749 -4.583  182.824 6.029   -1.742 -1.378 C31 A1L07 31 
A1L07 C32 C25 C 0 1 Y N N N N N 27.528 -5.854  182.346 6.221   0.648  -0.378 C32 A1L07 32 
A1L07 C33 C26 C 0 1 N N N N N N 26.492 -5.116  183.092 7.661   0.932  -0.475 C33 A1L07 33 
A1L07 O34 O4  O 0 1 N N N N N N 26.749 -4.164  183.803 8.476   0.076  -0.746 O34 A1L07 34 
A1L07 C35 C27 C 0 1 N N N N N N 25.014 -5.537  182.986 8.053   2.379  -0.212 C35 A1L07 35 
A1L07 C36 C28 C 0 1 N N N N N N 24.655 -6.344  181.728 7.257   2.884  0.994  C36 A1L07 36 
A1L07 C37 C29 C 0 1 N N N N N N 23.232 -6.918  181.827 7.497   1.951  2.183  C37 A1L07 37 
A1L07 C38 C30 C 0 1 N N N N N N 24.704 -5.401  180.533 7.732   4.293  1.356  C38 A1L07 38 
A1L07 H1  H1  H 0 1 N N N N N N 25.558 -7.903  180.532 5.566   3.684  -0.078 H1  A1L07 39 
A1L07 H2  H2  H 0 1 N N N N N N 25.562 -8.222  182.300 5.201   3.159  1.584  H2  A1L07 40 
A1L07 H3  H3  H 0 1 N N N N N N 28.279 -8.261  180.379 3.292   1.475  0.413  H3  A1L07 41 
A1L07 H4  H4  H 0 1 N N N N N N 31.885 -5.642  181.917 1.653   0.124  0.076  H4  A1L07 42 
A1L07 H5  H5  H 0 1 N N N N N N 33.073 -6.683  179.471 0.835   -2.220 -1.461 H5  A1L07 43 
A1L07 H6  H6  H 0 1 N N N N N N 35.299 -6.070  180.639 0.476   -2.050 1.564  H6  A1L07 44 
A1L07 H7  H7  H 0 1 N N N N N N 34.288 -5.472  181.998 -0.342  -3.232 0.514  H7  A1L07 45 
A1L07 H8  H8  H 0 1 N N N N N N 34.726 -3.563  180.567 1.860   -4.087 -0.239 H8  A1L07 46 
A1L07 H9  H9  H 0 1 N N N N N N 33.017 -4.041  180.287 2.678   -2.905 0.810  H9  A1L07 47 
A1L07 H10 H10 H 0 1 N N N N N N 33.944 -3.556  178.129 1.591   -3.915 2.797  H10 A1L07 48 
A1L07 H11 H11 H 0 1 N N N N N N 33.845 -5.346  178.242 0.773   -5.098 1.747  H11 A1L07 49 
A1L07 H12 H12 H 0 1 N N N N N N 36.000 -4.626  177.253 2.975   -5.952 0.994  H12 A1L07 50 
A1L07 H13 H13 H 0 1 N N N N N N 36.352 -3.652  178.720 3.793   -4.770 2.043  H13 A1L07 51 
A1L07 H14 H14 H 0 1 N N N N N N 36.254 -5.442  178.833 2.815   -6.071 2.763  H14 A1L07 52 
A1L07 H15 H15 H 0 1 N N N N N N 34.828 -8.480  179.208 -1.794  -2.438 -1.011 H15 A1L07 53 
A1L07 H16 H16 H 0 1 N N N N N N 37.136 -9.664  179.815 -4.125  -2.285 0.018  H16 A1L07 54 
A1L07 H17 H17 H 0 1 N N N N N N 38.170 -11.910 180.041 -6.216  -0.988 -0.031 H17 A1L07 55 
A1L07 H18 H18 H 0 1 N N N N N N 35.647 -15.292 179.386 -7.602  -0.233 -0.520 H18 A1L07 56 
A1L07 H19 H19 H 0 1 N N N N N N 36.810 -13.752 177.814 -6.702  0.697  1.582  H19 A1L07 57 
A1L07 H20 H20 H 0 1 N N N N N N 37.096 -15.475 177.391 -7.562  2.228  1.289  H20 A1L07 58 
A1L07 H21 H21 H 0 1 N N N N N N 39.184 -14.130 177.264 -8.861  -0.511 1.651  H21 A1L07 59 
A1L07 H22 H22 H 0 1 N N N N N N 38.992 -13.678 178.992 -8.833  0.797  2.858  H22 A1L07 60 
A1L07 H24 H24 H 0 1 N N N N N N 40.056 -17.601 177.945 -11.208 1.050  2.917  H24 A1L07 61 
A1L07 H25 H25 H 0 1 N N N N N N 38.443 -16.967 177.473 -12.126 1.191  1.398  H25 A1L07 62 
A1L07 H26 H26 H 0 1 N N N N N N 39.927 -16.305 176.708 -11.342 -0.349 1.825  H26 A1L07 63 
A1L07 H27 H27 H 0 1 N N N N N N 39.380 -17.196 180.219 -10.122 -0.235 -0.387 H27 A1L07 64 
A1L07 H28 H28 H 0 1 N N N N N N 39.074 -15.505 180.742 -11.020 1.274  -0.676 H28 A1L07 65 
A1L07 H29 H29 H 0 1 N N N N N N 37.001 -16.898 180.701 -8.887  2.517  -0.853 H29 A1L07 66 
A1L07 H30 H30 H 0 1 N N N N N N 37.228 -17.147 178.937 -8.939  1.184  -2.032 H30 A1L07 67 
A1L07 H31 H31 H 0 1 N N N N N N 34.318 -13.579 180.829 -4.159  2.263  -1.891 H31 A1L07 68 
A1L07 H32 H32 H 0 1 N N N N N N 33.281 -11.322 180.602 -2.065  0.972  -1.832 H32 A1L07 69 
A1L07 H33 H33 H 0 1 N N N N N N 29.782 -3.715  182.149 6.020   -1.644 -2.464 H33 A1L07 70 
A1L07 H34 H34 H 0 1 N N N N N N 29.285 -4.289  183.777 7.051   -1.906 -1.036 H34 A1L07 71 
A1L07 H35 H35 H 0 1 N N N N N N 30.772 -4.942  183.010 5.408   -2.589 -1.085 H35 A1L07 72 
A1L07 H36 H36 H 0 1 N N N N N N 24.399 -4.625  182.993 9.120   2.437  0.001  H36 A1L07 73 
A1L07 H37 H37 H 0 1 N N N N N N 24.770 -6.151  183.866 7.820   2.987  -1.087 H37 A1L07 74 
A1L07 H38 H38 H 0 1 N N N N N N 23.172 -7.604  182.685 7.150   0.948  1.933  H38 A1L07 75 
A1L07 H39 H39 H 0 1 N N N N N N 22.514 -6.096  181.964 8.562   1.921  2.412  H39 A1L07 76 
A1L07 H40 H40 H 0 1 N N N N N N 22.992 -7.465  180.903 6.949   2.319  3.050  H40 A1L07 77 
A1L07 H41 H41 H 0 1 N N N N N N 23.957 -4.604  180.664 7.183   4.649  2.228  H41 A1L07 78 
A1L07 H42 H42 H 0 1 N N N N N N 25.707 -4.955  180.459 8.798   4.270  1.582  H42 A1L07 79 
A1L07 H43 H43 H 0 1 N N N N N N 24.483 -5.963  179.613 7.553   4.964  0.516  H43 A1L07 80 
# 
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 
A1L07 C25 N24 SING N N 1  
A1L07 C22 C23 SING N N 2  
A1L07 C22 C21 SING N N 3  
A1L07 C23 N24 SING N N 4  
A1L07 C12 C11 SING N N 5  
A1L07 C11 C10 SING N N 6  
A1L07 N24 C26 SING N N 7  
A1L07 C21 C27 SING N N 8  
A1L07 C21 O20 SING N N 9  
A1L07 C27 C26 SING N N 10 
A1L07 O06 C05 DOUB N N 11 
A1L07 C17 C18 DOUB Y N 12 
A1L07 C17 C16 SING Y N 13 
A1L07 N15 C16 SING N N 14 
A1L07 N15 C13 SING N N 15 
A1L07 C10 C09 SING N N 16 
A1L07 C18 C19 SING Y N 17 
A1L07 C16 C29 DOUB Y N 18 
A1L07 C19 O20 SING N N 19 
A1L07 C19 C28 DOUB Y N 20 
A1L07 C29 C28 SING Y N 21 
A1L07 C38 C36 SING N N 22 
A1L07 C08 C09 SING N N 23 
A1L07 C08 C13 SING N N 24 
A1L07 C08 N07 SING N N 25 
A1L07 C05 N07 SING N N 26 
A1L07 C05 C04 SING N N 27 
A1L07 C13 O14 DOUB N N 28 
A1L07 N03 C04 SING Y N 29 
A1L07 N03 C02 SING Y N 30 
A1L07 C04 C30 DOUB Y N 31 
A1L07 C01 C02 SING N N 32 
A1L07 C01 C36 SING N N 33 
A1L07 C02 C32 DOUB Y N 34 
A1L07 C36 C37 SING N N 35 
A1L07 C36 C35 SING N N 36 
A1L07 C30 C32 SING Y N 37 
A1L07 C30 C31 SING N N 38 
A1L07 C32 C33 SING N N 39 
A1L07 C35 C33 SING N N 40 
A1L07 C33 O34 DOUB N N 41 
A1L07 C01 H1  SING N N 42 
A1L07 C01 H2  SING N N 43 
A1L07 N03 H3  SING N N 44 
A1L07 N07 H4  SING N N 45 
A1L07 C08 H5  SING N N 46 
A1L07 C09 H6  SING N N 47 
A1L07 C09 H7  SING N N 48 
A1L07 C10 H8  SING N N 49 
A1L07 C10 H9  SING N N 50 
A1L07 C11 H10 SING N N 51 
A1L07 C11 H11 SING N N 52 
A1L07 C12 H12 SING N N 53 
A1L07 C12 H13 SING N N 54 
A1L07 C12 H14 SING N N 55 
A1L07 N15 H15 SING N N 56 
A1L07 C17 H16 SING N N 57 
A1L07 C18 H17 SING N N 58 
A1L07 C21 H18 SING N N 59 
A1L07 C22 H19 SING N N 60 
A1L07 C22 H20 SING N N 61 
A1L07 C23 H21 SING N N 62 
A1L07 C23 H22 SING N N 63 
A1L07 C25 H24 SING N N 64 
A1L07 C25 H25 SING N N 65 
A1L07 C25 H26 SING N N 66 
A1L07 C26 H27 SING N N 67 
A1L07 C26 H28 SING N N 68 
A1L07 C27 H29 SING N N 69 
A1L07 C27 H30 SING N N 70 
A1L07 C28 H31 SING N N 71 
A1L07 C29 H32 SING N N 72 
A1L07 C31 H33 SING N N 73 
A1L07 C31 H34 SING N N 74 
A1L07 C31 H35 SING N N 75 
A1L07 C35 H36 SING N N 76 
A1L07 C35 H37 SING N N 77 
A1L07 C37 H38 SING N N 78 
A1L07 C37 H39 SING N N 79 
A1L07 C37 H40 SING N N 80 
A1L07 C38 H41 SING N N 81 
A1L07 C38 H42 SING N N 82 
A1L07 C38 H43 SING N N 83 
# 
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 
A1L07 InChI            InChI                1.06  "InChI=1S/C30H42N4O4/c1-6-7-8-23(33-29(37)27-19(2)26-24(32-27)17-30(3,4)18-25(26)35)28(36)31-20-9-11-21(12-10-20)38-22-13-15-34(5)16-14-22/h9-12,22-23,32H,6-8,13-18H2,1-5H3,(H,31,36)(H,33,37)/t23-/m0/s1" 
A1L07 InChIKey         InChI                1.06  SANTZUMQHHSQMN-QHCPKHFHSA-N                                                                                                                                                                                 
A1L07 SMILES_CANONICAL CACTVS               3.385 "CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccc(OC4CCN(C)CC4)cc3"                                                                                                                                  
A1L07 SMILES           CACTVS               3.385 "CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccc(OC4CCN(C)CC4)cc3"                                                                                                                                   
A1L07 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@@H](C(=O)Nc1ccc(cc1)OC2CCN(CC2)C)NC(=O)c3c(c4c([nH]3)CC(CC4=O)(C)C)C"                                                                                                                               
A1L07 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC(C(=O)Nc1ccc(cc1)OC2CCN(CC2)C)NC(=O)c3c(c4c([nH]3)CC(CC4=O)(C)C)C"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1L07 
_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        "3,6,6-trimethyl-~{N}-[(2~{S})-1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]amino]-1-oxidanylidene-hexan-2-yl]-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 
A1L07 "Create component" 2024-04-24 PDBJ 
A1L07 "Initial release"  2025-01-22 RCSB 
# 
