data_A1L1W
# 
_chem_comp.id                                    A1L1W 
_chem_comp.name                                  
;(2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H45 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-21 
_chem_comp.pdbx_modified_date                    2024-07-05 
_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                        483.683 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1W 
_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        8ZHA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1L1W C4  C1  C 0 1 N N N N N N 33.786 29.203 6.190 3.770  2.708  -1.223 C4  A1L1W 1  
A1L1W C5  C2  C 0 1 N N N N N N 34.484 30.523 5.801 2.910  1.450  -1.077 C5  A1L1W 2  
A1L1W C6  C3  C 0 1 Y N N N N N 38.229 33.197 5.460 -1.474 -0.081 -0.028 C6  A1L1W 3  
A1L1W C7  C4  C 0 1 Y N N N N N 37.685 34.490 5.346 -1.130 -1.418 0.169  C7  A1L1W 4  
A1L1W C8  C5  C 0 1 Y N N N N N 36.363 34.774 5.740 0.199  -1.774 0.271  C8  A1L1W 5  
A1L1W C10 C6  C 0 1 Y N N N N N 37.398 32.174 5.975 -0.474 0.891  -0.122 C10 A1L1W 6  
A1L1W C13 C7  C 0 1 N N N N N N 37.786 30.734 6.163 -0.576 2.387  -0.330 C13 A1L1W 7  
A1L1W C15 C8  C 0 1 N N S N N N 34.066 34.078 6.662 2.634  -1.209 0.289  C15 A1L1W 8  
A1L1W C17 C9  C 0 1 N N N N N N 32.862 34.332 4.467 4.296  -2.185 -1.136 C17 A1L1W 9  
A1L1W C20 C10 C 0 1 N N N N N N 32.335 35.574 3.739 5.217  -2.373 0.071  C20 A1L1W 10 
A1L1W C21 C11 C 0 1 N N N N N N 39.640 32.961 5.003 -2.896 0.308  -0.137 C21 A1L1W 11 
A1L1W C22 C12 C 0 1 N N N N N N 32.549 27.925 7.960 5.144  4.393  0.007  C22 A1L1W 12 
A1L1W C24 C13 C 0 1 N N N N N N 41.896 30.531 5.609 -5.795 0.189  1.231  C24 A1L1W 13 
A1L1W C26 C14 C 0 1 N N N N N N 42.778 32.794 6.643 -6.081 -1.418 -0.627 C26 A1L1W 14 
A1L1W C28 C15 C 0 1 N N N N N N 44.221 32.271 6.729 -7.260 -0.998 -1.524 C28 A1L1W 15 
A1L1W N   N1  N 0 1 N N N N N N 40.487 32.472 5.903 -3.860 -0.629 -0.045 N   A1L1W 16 
A1L1W C   C16 C 0 1 N N N N N N 35.434 31.103 6.887 1.731  1.743  -0.154 C   A1L1W 17 
A1L1W O   O1  O 0 1 N N N N N N 33.370 34.884 5.689 2.934  -2.194 -0.703 O   A1L1W 18 
A1L1W C1  C17 C 0 1 N N N N N N 34.710 31.154 8.254 2.223  2.196  1.217  C1  A1L1W 19 
A1L1W C11 C18 C 0 1 Y N N N N N 36.072 32.417 6.379 0.852  0.522  -0.020 C11 A1L1W 20 
A1L1W C12 C19 C 0 1 N N N N N N 36.677 30.176 7.051 0.835  2.831  -0.776 C12 A1L1W 21 
A1L1W C14 C20 C 0 1 N N N N N N 35.908 36.220 5.564 0.577  -3.217 0.484  C14 A1L1W 22 
A1L1W C16 C21 C 0 1 N N N N N N 34.025 34.743 8.058 2.893  -1.781 1.659  C16 A1L1W 23 
A1L1W C18 C22 C 0 1 N N N N N N 33.943 33.694 3.580 4.607  -0.848 -1.812 C18 A1L1W 24 
A1L1W C19 C23 C 0 1 N N N N N N 31.676 33.373 4.692 4.522  -3.324 -2.133 C19 A1L1W 25 
A1L1W C2  C24 C 0 1 N N N N N N 34.110 29.787 8.633 3.085  3.451  1.063  C2  A1L1W 26 
A1L1W C23 C25 C 0 1 N N N N N N 41.863 32.077 5.625 -5.269 -0.243 -0.153 C23 A1L1W 27 
A1L1W C25 C26 C 0 1 N N N N N N 43.252 29.926 5.209 -7.001 1.000  1.138  C25 A1L1W 28 
A1L1W C27 C27 C 0 1 N N N N N N 44.209 29.703 6.394 -8.174 0.237  0.489  C27 A1L1W 29 
A1L1W C29 C28 C 0 1 N N N N N N 44.310 30.880 7.383 -7.989 0.256  -1.004 C29 A1L1W 30 
A1L1W C3  C29 C 0 1 N N N N N N 33.119 29.289 7.569 4.276  3.142  0.154  C3  A1L1W 31 
A1L1W C9  C30 C 0 1 Y N N N N N 35.521 33.739 6.262 1.185  -0.810 0.176  C9  A1L1W 32 
A1L1W O1  O2  O 0 1 N N N N N N 34.987 34.585 8.843 2.775  -1.001 2.744  O1  A1L1W 33 
A1L1W O2  O3  O 0 1 N N N N N N 33.008 35.421 8.318 3.206  -2.941 1.780  O2  A1L1W 34 
A1L1W O3  O4  O 0 1 N N N N N N 39.977 33.185 3.842 -3.196 1.474  -0.310 O3  A1L1W 35 
A1L1W H5  H1  H 0 1 N N N N N N 34.535 28.397 6.207 4.620  2.494  -1.872 H5  A1L1W 36 
A1L1W H6  H2  H 0 1 N N N N N N 33.017 28.973 5.438 3.172  3.508  -1.660 H6  A1L1W 37 
A1L1W H8  H3  H 0 1 N N N N N N 33.706 31.272 5.591 2.539  1.148  -2.056 H8  A1L1W 38 
A1L1W H7  H4  H 0 1 N N N N N N 35.075 30.342 4.891 3.511  0.646  -0.653 H7  A1L1W 39 
A1L1W H9  H5  H 0 1 N N N N N N 38.297 35.285 4.946 -1.900 -2.171 0.243  H9  A1L1W 40 
A1L1W H13 H6  H 0 1 N N N N N N 37.819 30.207 5.198 -1.306 2.612  -1.107 H13 A1L1W 41 
A1L1W H12 H7  H 0 1 N N N N N N 38.765 30.653 6.659 -0.852 2.880  0.602  H12 A1L1W 42 
A1L1W H17 H8  H 0 1 N N N N N N 33.532 33.120 6.753 3.265  -0.334 0.135  H17 A1L1W 43 
A1L1W H26 H9  H 0 1 N N N N N N 31.911 35.278 2.768 4.995  -3.326 0.552  H26 A1L1W 44 
A1L1W H25 H10 H 0 1 N N N N N N 31.555 36.053 4.349 6.256  -2.366 -0.260 H25 A1L1W 45 
A1L1W H24 H11 H 0 1 N N N N N N 33.161 36.282 3.578 5.056  -1.562 0.780  H24 A1L1W 46 
A1L1W H29 H12 H 0 1 N N N N N N 31.843 27.587 7.187 5.505  4.702  0.988  H29 A1L1W 47 
A1L1W H30 H13 H 0 1 N N N N N N 33.369 27.198 8.051 5.992  4.173  -0.640 H30 A1L1W 48 
A1L1W H28 H14 H 0 1 N N N N N N 32.025 28.009 8.923 4.551  5.197  -0.431 H28 A1L1W 49 
A1L1W H32 H15 H 0 1 N N N N N N 41.644 30.172 6.617 -6.014 -0.701 1.820  H32 A1L1W 50 
A1L1W H33 H16 H 0 1 N N N N N N 41.138 30.179 4.894 -5.021 0.766  1.738  H33 A1L1W 51 
A1L1W H36 H17 H 0 1 N N N N N N 42.820 33.858 6.368 -6.470 -1.951 0.241  H36 A1L1W 52 
A1L1W H37 H18 H 0 1 N N N N N N 42.322 32.691 7.638 -5.432 -2.090 -1.190 H37 A1L1W 53 
A1L1W H41 H19 H 0 1 N N N N N N 44.634 32.209 5.711 -6.884 -0.795 -2.527 H41 A1L1W 54 
A1L1W H40 H20 H 0 1 N N N N N N 44.817 32.979 7.324 -7.973 -1.820 -1.576 H40 A1L1W 55 
A1L1W H27 H21 H 0 1 N N N N N N 40.156 32.367 6.841 -3.621 -1.559 0.093  H27 A1L1W 56 
A1L1W H   H22 H 0 1 N N N N N N 35.431 31.454 9.028 1.367  2.419  1.854  H   A1L1W 57 
A1L1W H1  H23 H 0 1 N N N N N N 33.900 31.896 8.201 2.815  1.401  1.670  H1  A1L1W 58 
A1L1W H10 H24 H 0 1 N N N N N N 37.004 30.169 8.101 0.917  2.827  -1.863 H10 A1L1W 59 
A1L1W H11 H25 H 0 1 N N N N N N 36.425 29.152 6.739 1.079  3.813  -0.371 H11 A1L1W 60 
A1L1W H16 H26 H 0 1 N N N N N N 35.469 36.348 4.564 0.708  -3.705 -0.482 H16 A1L1W 61 
A1L1W H15 H27 H 0 1 N N N N N N 35.155 36.463 6.328 1.509  -3.270 1.047  H15 A1L1W 62 
A1L1W H14 H28 H 0 1 N N N N N N 36.772 36.892 5.674 -0.213 -3.721 1.041  H14 A1L1W 63 
A1L1W H19 H29 H 0 1 N N N N N N 33.479 33.295 2.666 4.834  -0.101 -1.051 H19 A1L1W 64 
A1L1W H20 H30 H 0 1 N N N N N N 34.691 34.454 3.310 5.466  -0.966 -2.472 H20 A1L1W 65 
A1L1W H18 H31 H 0 1 N N N N N N 34.433 32.877 4.130 3.744  -0.525 -2.393 H18 A1L1W 66 
A1L1W H22 H32 H 0 1 N N N N N N 31.330 32.983 3.723 3.865  -3.190 -2.993 H22 A1L1W 67 
A1L1W H21 H33 H 0 1 N N N N N N 31.997 32.537 5.331 5.560  -3.317 -2.464 H21 A1L1W 68 
A1L1W H23 H34 H 0 1 N N N N N N 30.854 33.915 5.183 4.300  -4.277 -1.651 H23 A1L1W 69 
A1L1W H2  H35 H 0 1 N N N N N N 34.925 29.055 8.732 2.489  4.250  0.621  H2  A1L1W 70 
A1L1W H3  H36 H 0 1 N N N N N N 33.584 29.882 9.594 3.447  3.766  2.042  H3  A1L1W 71 
A1L1W H31 H37 H 0 1 N N N N N N 42.138 32.429 4.620 -5.373 0.582  -0.858 H31 A1L1W 72 
A1L1W H35 H38 H 0 1 N N N N N N 43.069 28.956 4.724 -7.294 1.312  2.140  H35 A1L1W 73 
A1L1W H34 H39 H 0 1 N N N N N N 43.738 30.607 4.495 -6.784 1.887  0.543  H34 A1L1W 74 
A1L1W H39 H40 H 0 1 N N N N N N 43.863 28.819 6.950 -8.181 -0.794 0.844  H39 A1L1W 75 
A1L1W H38 H41 H 0 1 N N N N N N 45.214 29.511 5.989 -9.114 0.723  0.748  H38 A1L1W 76 
A1L1W H43 H42 H 0 1 N N N N N N 43.490 30.789 8.111 -7.410 1.139  -1.276 H43 A1L1W 77 
A1L1W H42 H43 H 0 1 N N N N N N 45.275 30.807 7.907 -8.967 0.318  -1.480 H42 A1L1W 78 
A1L1W H4  H44 H 0 1 N N N N N N 32.288 30.008 7.507 4.869  2.339  0.592  H4  A1L1W 79 
A1L1W H44 H45 H 0 1 N N N N N N 34.818 35.056 9.651 2.951  -1.412 3.602  H44 A1L1W 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 
A1L1W C5  C   SING N N 1  
A1L1W C   C12 SING N N 2  
A1L1W C   C1  SING N N 3  
A1L1W C   C11 SING N N 4  
A1L1W C1  C2  SING N N 5  
A1L1W C2  C3  SING N N 6  
A1L1W C3  C4  SING N N 7  
A1L1W C22 C3  SING N N 8  
A1L1W C4  C5  SING N N 9  
A1L1W C6  C7  DOUB Y N 10 
A1L1W C6  C21 SING N N 11 
A1L1W C10 C6  SING Y N 12 
A1L1W C7  C8  SING Y N 13 
A1L1W C8  C9  DOUB Y N 14 
A1L1W C14 C8  SING N N 15 
A1L1W C9  C11 SING Y N 16 
A1L1W C15 C9  SING N N 17 
A1L1W C11 C10 DOUB Y N 18 
A1L1W C13 C10 SING N N 19 
A1L1W C12 C13 SING N N 20 
A1L1W C16 C15 SING N N 21 
A1L1W O   C15 SING N N 22 
A1L1W O1  C16 SING N N 23 
A1L1W O2  C16 DOUB N N 24 
A1L1W C17 O   SING N N 25 
A1L1W C18 C17 SING N N 26 
A1L1W C19 C17 SING N N 27 
A1L1W C20 C17 SING N N 28 
A1L1W N   C21 SING N N 29 
A1L1W C21 O3  DOUB N N 30 
A1L1W C23 N   SING N N 31 
A1L1W C23 C24 SING N N 32 
A1L1W C26 C23 SING N N 33 
A1L1W C24 C25 SING N N 34 
A1L1W C25 C27 SING N N 35 
A1L1W C28 C26 SING N N 36 
A1L1W C27 C29 SING N N 37 
A1L1W C29 C28 SING N N 38 
A1L1W C4  H5  SING N N 39 
A1L1W C4  H6  SING N N 40 
A1L1W C5  H8  SING N N 41 
A1L1W C5  H7  SING N N 42 
A1L1W C7  H9  SING N N 43 
A1L1W C13 H13 SING N N 44 
A1L1W C13 H12 SING N N 45 
A1L1W C15 H17 SING N N 46 
A1L1W C20 H26 SING N N 47 
A1L1W C20 H25 SING N N 48 
A1L1W C20 H24 SING N N 49 
A1L1W C22 H29 SING N N 50 
A1L1W C22 H30 SING N N 51 
A1L1W C22 H28 SING N N 52 
A1L1W C24 H32 SING N N 53 
A1L1W C24 H33 SING N N 54 
A1L1W C26 H36 SING N N 55 
A1L1W C26 H37 SING N N 56 
A1L1W C28 H41 SING N N 57 
A1L1W C28 H40 SING N N 58 
A1L1W N   H27 SING N N 59 
A1L1W C1  H   SING N N 60 
A1L1W C1  H1  SING N N 61 
A1L1W C12 H10 SING N N 62 
A1L1W C12 H11 SING N N 63 
A1L1W C14 H16 SING N N 64 
A1L1W C14 H15 SING N N 65 
A1L1W C14 H14 SING N N 66 
A1L1W C18 H19 SING N N 67 
A1L1W C18 H20 SING N N 68 
A1L1W C18 H18 SING N N 69 
A1L1W C19 H22 SING N N 70 
A1L1W C19 H21 SING N N 71 
A1L1W C19 H23 SING N N 72 
A1L1W C2  H2  SING N N 73 
A1L1W C2  H3  SING N N 74 
A1L1W C23 H31 SING N N 75 
A1L1W C25 H35 SING N N 76 
A1L1W C25 H34 SING N N 77 
A1L1W C27 H39 SING N N 78 
A1L1W C27 H38 SING N N 79 
A1L1W C29 H43 SING N N 80 
A1L1W C29 H42 SING N N 81 
A1L1W C3  H4  SING N N 82 
A1L1W O1  H44 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 
A1L1W InChI            InChI                1.06  "InChI=1S/C30H45NO4/c1-19-12-15-30(16-13-19)17-14-22-23(27(32)31-21-10-8-6-7-9-11-21)18-20(2)24(25(22)30)26(28(33)34)35-29(3,4)5/h18-19,21,26H,6-17H2,1-5H3,(H,31,32)(H,33,34)/t19-,26?,30-" 
A1L1W InChIKey         InChI                1.06  OJRZALXVPTWGHE-ZLGRQJJPSA-N                                                                                                                                                                  
A1L1W SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CC[C@@]2(CC1)CCc3c(cc(C)c([C@H](OC(C)(C)C)C(O)=O)c23)C(=O)NC4CCCCCC4"                                                                                                               
A1L1W SMILES           CACTVS               3.385 "C[CH]1CC[C]2(CC1)CCc3c(cc(C)c([CH](OC(C)(C)C)C(O)=O)c23)C(=O)NC4CCCCCC4"                                                                                                                    
A1L1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1[C@@H](C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C)C(=O)NC4CCCCCC4"                                                                                                                       
A1L1W SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1C(C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C)C(=O)NC4CCCCCC4"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1L1W 
_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        
;(2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L1W "Create component" 2024-05-21 PDBJ 
A1L1W "Initial release"  2024-07-10 RCSB 
# 
