data_A1BI8
# 
_chem_comp.id                                    A1BI8 
_chem_comp.name                                  "1-[2-chloro-5-(2,6-dimethyl-4-{[(2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]cyclopropane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H29 Cl N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        521.004 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BI8 
_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        9EKH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BI8 C1  C1  C  0 1 N N N N N N 135.759 135.240 109.398 0.346   2.979  1.147  C1  A1BI8 1  
A1BI8 C2  C2  C  0 1 Y N N N N N 130.486 136.075 111.903 4.393   1.823  -0.307 C2  A1BI8 2  
A1BI8 C3  C3  C  0 1 Y N N N N N 129.139 135.878 111.682 5.745   2.030  -0.501 C3  A1BI8 3  
A1BI8 C4  C4  C  0 1 Y N N N N N 128.660 135.665 110.399 6.651   1.035  -0.180 C4  A1BI8 4  
A1BI8 C5  C5  C  0 1 Y N N N N N 129.512 135.641 109.283 6.206   -0.170 0.336  C5  A1BI8 5  
A1BI8 C6  C6  C  0 1 N N N N N N 129.038 135.415 107.867 7.195   -1.253 0.680  C6  A1BI8 6  
A1BI8 C9  C7  C  0 1 N N N N N N 128.498 136.570 107.041 8.182   -0.975 1.815  C9  A1BI8 7  
A1BI8 C13 C8  C  0 1 N N N N N N 139.859 136.823 112.224 -4.468  -0.678 0.101  C13 A1BI8 8  
A1BI8 C19 C9  C  0 1 Y N N N N N 141.109 137.068 115.632 -7.955  0.450  -0.147 C19 A1BI8 9  
A1BI8 C23 C10 C  0 1 Y N N N N N 134.973 137.077 110.970 0.234   0.826  -0.150 C23 A1BI8 10 
A1BI8 C27 C11 C  0 1 N N N N N N 133.613 137.032 110.376 1.678   0.951  -0.427 C27 A1BI8 11 
A1BI8 C10 C12 C  0 1 Y N N N N N 137.244 136.302 111.106 -1.771  1.683  0.858  C10 A1BI8 12 
A1BI8 C11 C13 C  0 1 Y N N N N N 137.476 137.205 112.139 -2.477  0.590  0.369  C11 A1BI8 13 
A1BI8 C12 C14 C  0 1 Y N N N N N 135.987 136.227 110.510 -0.422  1.801  0.606  C12 A1BI8 14 
A1BI8 C14 C15 C  0 1 N N S N N N 140.800 136.351 113.335 -5.945  -0.643 0.500  C14 A1BI8 15 
A1BI8 C15 C16 C  0 1 N N N N N N 140.375 134.997 113.921 -6.638  -1.931 0.039  C15 A1BI8 16 
A1BI8 C16 C17 C  0 1 N N N N N N 138.542 134.376 115.572 -8.780  -3.057 -0.020 C16 A1BI8 17 
A1BI8 C17 C18 C  0 1 Y N N N N N 140.459 135.943 116.134 -8.671  -0.702 0.154  C17 A1BI8 18 
A1BI8 C18 C19 C  0 1 Y N N N N N 140.545 135.703 117.502 -10.062 -0.672 0.126  C18 A1BI8 19 
A1BI8 C20 C20 C  0 1 Y N N N N N 141.815 137.921 116.464 -8.630  1.620  -0.466 C20 A1BI8 20 
A1BI8 C21 C21 C  0 1 Y N N N N N 141.885 137.668 117.819 -10.011 1.641  -0.489 C21 A1BI8 21 
A1BI8 C22 C22 C  0 1 Y N N N N N 141.248 136.556 118.333 -10.726 0.495  -0.195 C22 A1BI8 22 
A1BI8 C24 C23 C  0 1 Y N N N N N 135.204 137.989 112.009 -0.483  -0.265 -0.649 C24 A1BI8 23 
A1BI8 C25 C24 C  0 1 Y N N N N N 136.464 138.033 112.574 -1.830  -0.379 -0.389 C25 A1BI8 24 
A1BI8 C26 C25 C  0 1 N N N N N N 134.140 138.918 112.529 0.218   -1.316 -1.471 C26 A1BI8 25 
A1BI8 C28 C26 C  0 1 Y N N N N N 131.360 136.060 110.837 3.944   0.618  0.216  C28 A1BI8 26 
A1BI8 C29 C27 C  0 1 Y N N N N N 130.874 135.845 109.550 4.856   -0.382 0.533  C29 A1BI8 27 
A1BI8 C7  C28 C  0 1 N N N N N N 128.429 134.091 107.677 7.687   -2.077 -0.483 C7  A1BI8 28 
A1BI8 C8  C29 C  0 1 N N N N N N 129.831 135.993 106.704 7.031   -1.959 2.027  C8  A1BI8 29 
A1BI8 N1  N1  N  0 1 N N N N N N 132.726 136.274 111.132 2.576   0.408  0.419  N1  A1BI8 30 
A1BI8 N2  N2  N  0 1 N N N N N N 139.760 135.105 115.238 -8.034  -1.900 0.493  N2  A1BI8 31 
A1BI8 O1  O1  O  0 1 N N N N N N 133.405 137.632 109.331 2.058   1.545  -1.418 O1  A1BI8 32 
A1BI8 O2  O2  O  0 1 N N N N N N 127.284 134.020 107.141 8.823   -2.489 -0.494 O2  A1BI8 33 
A1BI8 O3  O3  O  0 1 N N N N N N 129.078 133.078 108.060 6.862   -2.353 -1.505 O3  A1BI8 34 
A1BI8 O4  O4  O  0 1 N N N N N N 138.681 137.382 112.826 -3.803  0.469  0.633  O4  A1BI8 35 
A1BI8 O5  O5  O  0 1 N N N N N N 141.095 137.414 114.276 -6.594  0.460  -0.142 O5  A1BI8 36 
A1BI8 CL1 CL1 CL 0 0 N N N N N N 126.947 135.430 110.254 8.349   1.298  -0.425 CL1 A1BI8 37 
A1BI8 H1  H1  H  0 1 N N N N N N 135.989 135.715 108.433 0.326   3.791  0.420  H1  A1BI8 38 
A1BI8 H2  H2  H  0 1 N N N N N N 136.413 134.367 109.543 -0.111  3.314  2.079  H2  A1BI8 39 
A1BI8 H3  H3  H  0 1 N N N N N N 134.708 134.916 109.406 1.379   2.685  1.335  H3  A1BI8 40 
A1BI8 H4  H4  H  0 1 N N N N N N 130.854 136.240 112.905 3.686   2.600  -0.558 H4  A1BI8 41 
A1BI8 H5  H5  H  0 1 N N N N N N 128.452 135.890 112.515 6.095   2.969  -0.904 H5  A1BI8 42 
A1BI8 H6  H6  H  0 1 N N N N N N 128.432 137.575 107.482 9.187   -1.388 1.722  H6  A1BI8 43 
A1BI8 H7  H7  H  0 1 N N N N N N 127.645 136.409 106.366 8.116   -0.008 2.314  H7  A1BI8 44 
A1BI8 H8  H8  H  0 1 N N N N N N 139.580 135.970 111.587 -4.007  -1.583 0.497  H8  A1BI8 45 
A1BI8 H9  H9  H  0 1 N N N N N N 140.361 137.588 111.613 -4.385  -0.675 -0.986 H9  A1BI8 46 
A1BI8 H10 H10 H  0 1 N N N N N N 138.041 135.657 110.765 -2.277  2.434  1.446  H10 A1BI8 47 
A1BI8 H11 H11 H  0 1 N N N N N N 141.751 136.143 112.822 -6.032  -0.544 1.582  H11 A1BI8 48 
A1BI8 H12 H12 H  0 1 N N N N N N 139.652 134.532 113.235 -6.609  -1.994 -1.049 H12 A1BI8 49 
A1BI8 H13 H13 H  0 1 N N N N N N 141.266 134.357 114.003 -6.132  -2.794 0.472  H13 A1BI8 50 
A1BI8 H14 H14 H  0 1 N N N N N N 138.253 134.600 116.609 -8.249  -3.974 0.235  H14 A1BI8 51 
A1BI8 H15 H15 H  0 1 N N N N N N 137.734 134.682 114.892 -9.774  -3.075 0.427  H15 A1BI8 52 
A1BI8 H16 H16 H  0 1 N N N N N N 138.721 133.296 115.467 -8.871  -2.979 -1.104 H16 A1BI8 53 
A1BI8 H17 H17 H  0 1 N N N N N N 140.055 134.837 117.921 -10.624 -1.566 0.355  H17 A1BI8 54 
A1BI8 H18 H18 H  0 1 N N N N N N 142.312 138.786 116.051 -8.074  2.516  -0.697 H18 A1BI8 55 
A1BI8 H19 H19 H  0 1 N N N N N N 142.432 138.333 118.471 -10.533 2.554  -0.738 H19 A1BI8 56 
A1BI8 H20 H20 H  0 1 N N N N N N 141.299 136.351 119.392 -11.806 0.512  -0.216 H20 A1BI8 57 
A1BI8 H21 H21 H  0 1 N N N N N N 136.660 138.732 113.374 -2.383  -1.226 -0.766 H21 A1BI8 58 
A1BI8 H22 H22 H  0 1 N N N N N N 133.594 138.429 113.349 0.597   -2.098 -0.814 H22 A1BI8 59 
A1BI8 H23 H23 H  0 1 N N N N N N 134.609 139.841 112.901 -0.485  -1.748 -2.184 H23 A1BI8 60 
A1BI8 H24 H24 H  0 1 N N N N N N 133.439 139.164 111.717 1.048   -0.861 -2.011 H24 A1BI8 61 
A1BI8 H25 H25 H  0 1 N N N N N N 131.572 135.835 108.726 4.509   -1.322 0.935  H25 A1BI8 62 
A1BI8 H26 H26 H  0 1 N N N N N N 129.958 135.407 105.782 6.207   -1.640 2.665  H26 A1BI8 63 
A1BI8 H27 H27 H  0 1 N N N N N N 130.745 136.574 106.898 7.277   -3.020 2.073  H27 A1BI8 64 
A1BI8 H28 H28 H  0 1 N N N N N N 133.086 135.841 111.958 2.273   -0.129 1.168  H28 A1BI8 65 
A1BI8 H29 H29 H  0 1 N N N N N N 128.575 132.293 107.881 7.223   -2.885 -2.228 H29 A1BI8 66 
# 
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 
A1BI8 C8  C9  SING N N 1  
A1BI8 C8  C6  SING N N 2  
A1BI8 C9  C6  SING N N 3  
A1BI8 O2  C7  DOUB N N 4  
A1BI8 C7  C6  SING N N 5  
A1BI8 C7  O3  SING N N 6  
A1BI8 C6  C5  SING N N 7  
A1BI8 C5  C29 DOUB Y N 8  
A1BI8 C5  C4  SING Y N 9  
A1BI8 O1  C27 DOUB N N 10 
A1BI8 C1  C12 SING N N 11 
A1BI8 C29 C28 SING Y N 12 
A1BI8 CL1 C4  SING N N 13 
A1BI8 C27 C23 SING N N 14 
A1BI8 C27 N1  SING N N 15 
A1BI8 C4  C3  DOUB Y N 16 
A1BI8 C12 C23 DOUB Y N 17 
A1BI8 C12 C10 SING Y N 18 
A1BI8 C28 N1  SING N N 19 
A1BI8 C28 C2  DOUB Y N 20 
A1BI8 C23 C24 SING Y N 21 
A1BI8 C10 C11 DOUB Y N 22 
A1BI8 C3  C2  SING Y N 23 
A1BI8 C24 C26 SING N N 24 
A1BI8 C24 C25 DOUB Y N 25 
A1BI8 C11 C25 SING Y N 26 
A1BI8 C11 O4  SING N N 27 
A1BI8 C13 O4  SING N N 28 
A1BI8 C13 C14 SING N N 29 
A1BI8 C14 C15 SING N N 30 
A1BI8 C14 O5  SING N N 31 
A1BI8 C15 N2  SING N N 32 
A1BI8 O5  C19 SING N N 33 
A1BI8 N2  C16 SING N N 34 
A1BI8 N2  C17 SING N N 35 
A1BI8 C19 C17 DOUB Y N 36 
A1BI8 C19 C20 SING Y N 37 
A1BI8 C17 C18 SING Y N 38 
A1BI8 C20 C21 DOUB Y N 39 
A1BI8 C18 C22 DOUB Y N 40 
A1BI8 C21 C22 SING Y N 41 
A1BI8 C1  H1  SING N N 42 
A1BI8 C1  H2  SING N N 43 
A1BI8 C1  H3  SING N N 44 
A1BI8 C2  H4  SING N N 45 
A1BI8 C3  H5  SING N N 46 
A1BI8 C9  H6  SING N N 47 
A1BI8 C9  H7  SING N N 48 
A1BI8 C13 H8  SING N N 49 
A1BI8 C13 H9  SING N N 50 
A1BI8 C10 H10 SING N N 51 
A1BI8 C14 H11 SING N N 52 
A1BI8 C15 H12 SING N N 53 
A1BI8 C15 H13 SING N N 54 
A1BI8 C16 H14 SING N N 55 
A1BI8 C16 H15 SING N N 56 
A1BI8 C16 H16 SING N N 57 
A1BI8 C18 H17 SING N N 58 
A1BI8 C20 H18 SING N N 59 
A1BI8 C21 H19 SING N N 60 
A1BI8 C22 H20 SING N N 61 
A1BI8 C25 H21 SING N N 62 
A1BI8 C26 H22 SING N N 63 
A1BI8 C26 H23 SING N N 64 
A1BI8 C26 H24 SING N N 65 
A1BI8 C29 H25 SING N N 66 
A1BI8 C8  H26 SING N N 67 
A1BI8 C8  H27 SING N N 68 
A1BI8 N1  H28 SING N N 69 
A1BI8 O3  H29 SING N N 70 
# 
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 
A1BI8 SMILES           ACDLabs              14.52   "O=C(O)C1(CC1)c1cc(ccc1Cl)NC(=O)c1c(C)cc(cc1C)OCC1CN(C)c2ccccc2O1"                                                                                                                                             
A1BI8 InChI            InChI                1.06    "InChI=1S/C29H29ClN2O5/c1-17-12-20(36-16-21-15-32(3)24-6-4-5-7-25(24)37-21)13-18(2)26(17)27(33)31-19-8-9-23(30)22(14-19)29(10-11-29)28(34)35/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,31,33)(H,34,35)/t21-/m0/s1" 
A1BI8 InChIKey         InChI                1.06    SFYMNHDVJCEATP-NRFANRHFSA-N                                                                                                                                                                                    
A1BI8 SMILES_CANONICAL CACTVS               3.385   "CN1C[C@@H](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(c3)C4(CC4)C(O)=O)Oc5ccccc15"                                                                                                                                    
A1BI8 SMILES           CACTVS               3.385   "CN1C[CH](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(c3)C4(CC4)C(O)=O)Oc5ccccc15"                                                                                                                                      
A1BI8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)C3(CC3)C(=O)O)Cl)C)OC[C@@H]4CN(c5ccccc5O4)C"                                                                                                                                      
A1BI8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)C3(CC3)C(=O)O)Cl)C)OCC4CN(c5ccccc5O4)C"                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BI8 "SYSTEMATIC NAME" ACDLabs              14.52   "1-[2-chloro-5-(2,6-dimethyl-4-{[(2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]cyclopropane-1-carboxylic acid"                
A1BI8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[2-chloranyl-5-[[2,6-dimethyl-4-[[(2~{S})-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]carbonylamino]phenyl]cyclopropane-1-carboxylic 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 
A1BI8 "Create component" 2024-12-05 RCSB 
A1BI8 "Initial release"  2025-09-03 RCSB 
# 
