data_A1BF3
# 
_chem_comp.id                                    A1BF3 
_chem_comp.name                                  "N-[(2S)-3-cyclohexyl-1-{[(2S,3S)-3-methyl-1-oxo-1-(spiro[indene-1,4'-piperidin]-1'-yl)pentan-2-yl]amino}-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 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                     2024-11-05 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        546.700 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BF3 
_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        9E7R 
_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 
A1BF3 C4  C1  C 0 1 Y N N N N N 114.992 102.709 168.338 -6.052 -1.225 2.422  C4  A1BF3 1  
A1BF3 C5  C2  C 0 1 Y N N N N N 119.594 109.307 162.055 5.154  2.637  2.899  C5  A1BF3 2  
A1BF3 C6  C3  C 0 1 Y N N N N N 120.254 109.328 160.815 6.339  3.404  2.847  C6  A1BF3 3  
A1BF3 C7  C4  C 0 1 Y N N N N N 115.908 100.508 168.775 -7.494 0.106  1.029  C7  A1BF3 4  
A1BF3 C8  C5  C 0 1 Y N N N N N 116.062 101.899 168.686 -6.250 -0.477 1.286  C8  A1BF3 5  
A1BF3 C10 C6  C 0 1 N N N N N N 117.171 99.905  169.153 -7.421 0.844  -0.246 C10 A1BF3 6  
A1BF3 C13 C7  C 0 1 N N N N N N 119.807 105.553 169.107 -1.666 -0.329 -1.629 C13 A1BF3 7  
A1BF3 C15 C8  C 0 1 N N N N N N 117.078 113.795 167.821 5.794  -4.762 -0.406 C15 A1BF3 8  
A1BF3 C17 C9  C 0 1 N N N N N N 118.531 113.347 167.716 5.789  -3.587 -1.385 C17 A1BF3 9  
A1BF3 C20 C10 C 0 1 N N N N N N 117.596 103.177 170.267 -4.883 -1.347 -0.604 C20 A1BF3 10 
A1BF3 C21 C11 C 0 1 N N N N N N 118.184 102.901 167.782 -4.166 0.715  0.630  C21 A1BF3 11 
A1BF3 C22 C12 C 0 1 N N N N N N 119.012 103.697 170.517 -4.030 -0.937 -1.809 C22 A1BF3 12 
A1BF3 C24 C13 C 0 1 N N N N N N 117.794 111.207 166.578 4.342  -2.286 0.182  C24 A1BF3 13 
A1BF3 C26 C14 C 0 1 N N N N N N 123.754 105.564 168.459 -0.297 2.461  -4.624 C26 A1BF3 14 
A1BF3 C28 C15 C 0 1 N N N N N N 117.818 109.707 166.709 3.028  -1.513 0.319  C28 A1BF3 15 
A1BF3 C1  C16 C 0 1 Y N N N N N 113.608 100.715 168.172 -8.329 -0.844 3.072  C1  A1BF3 16 
A1BF3 C11 C17 C 0 1 N N N N N N 118.070 100.891 169.294 -6.216 0.748  -0.782 C11 A1BF3 17 
A1BF3 C12 C18 C 0 1 N N N N N N 120.625 109.325 164.379 4.041  1.137  1.171  C12 A1BF3 18 
A1BF3 C14 C19 C 0 1 N N N N N N 119.119 107.698 166.419 1.738  0.427  -0.530 C14 A1BF3 19 
A1BF3 C16 C20 C 0 1 N N N N N N 116.240 113.213 166.689 5.660  -4.235 1.024  C16 A1BF3 20 
A1BF3 C18 C21 C 0 1 N N N N N N 116.340 111.691 166.649 4.346  -3.461 1.161  C18 A1BF3 21 
A1BF3 C19 C22 C 0 1 N N N N N N 118.643 111.826 167.695 4.476  -2.814 -1.248 C19 A1BF3 22 
A1BF3 C2  C23 C 0 1 Y N N N N N 113.758 102.107 168.080 -7.092 -1.410 3.319  C2  A1BF3 23 
A1BF3 C23 C24 C 0 1 N N N N N N 119.608 103.329 168.118 -3.306 1.143  -0.564 C23 A1BF3 24 
A1BF3 C25 C25 C 0 1 N N N N N N 117.493 102.278 169.012 -5.360 -0.095 0.130  C25 A1BF3 25 
A1BF3 C27 C26 C 0 1 N N N N N N 121.996 106.484 166.288 0.431  2.869  -1.759 C27 A1BF3 26 
A1BF3 C29 C27 C 0 1 N N N N N N 122.303 105.913 168.672 -0.182 1.315  -3.617 C29 A1BF3 27 
A1BF3 C3  C28 C 0 1 Y N N N N N 114.689 99.902  168.522 -8.535 -0.082 1.941  C3  A1BF3 28 
A1BF3 C30 C29 C 0 1 N N S N N N 120.057 105.851 167.667 -0.582 0.644  -1.244 C30 A1BF3 29 
A1BF3 C31 C30 C 0 1 N N S N N N 119.170 109.183 166.303 3.074  -0.268 -0.570 C31 A1BF3 30 
A1BF3 C32 C31 C 0 1 N N S N N N 121.522 105.608 167.419 -0.576 1.817  -2.226 C32 A1BF3 31 
A1BF3 C9  C32 C 0 1 Y N N N N N 120.622 109.330 162.958 5.086  2.054  1.663  C9  A1BF3 32 
A1BF3 N33 N1  N 0 1 Y N N N N N 121.583 109.362 160.941 6.845  3.225  1.661  N33 A1BF3 33 
A1BF3 N34 N2  N 0 1 N N N N N N 119.631 104.209 169.290 -2.953 -0.051 -1.344 N34 A1BF3 34 
A1BF3 N35 N3  N 0 1 N N N N N N 119.359 109.372 164.894 4.113  0.642  -0.081 N35 A1BF3 35 
A1BF3 N36 N4  N 0 1 N N N N N N 119.758 107.251 167.546 0.718  -0.031 -1.282 N36 A1BF3 36 
A1BF3 O37 O1  O 0 1 N N N N N N 121.643 109.282 165.053 3.113  0.828  1.894  O37 A1BF3 37 
A1BF3 O38 O2  O 0 1 N N N N N N 119.778 106.410 169.978 -1.379 -1.362 -2.195 O38 A1BF3 38 
A1BF3 O39 O3  O 0 1 N N N N N N 118.564 106.991 165.591 1.580  1.398  0.179  O39 A1BF3 39 
A1BF3 O40 O4  O 0 1 Y N N N N N 121.814 109.362 162.311 6.167  2.487  0.986  O40 A1BF3 40 
A1BF3 H1  H1  H 0 1 N N N N N N 115.110 103.780 168.268 -5.088 -1.672 2.614  H1  A1BF3 41 
A1BF3 H2  H2  H 0 1 N N N N N N 118.532 109.279 162.249 4.464  2.531  3.723  H2  A1BF3 42 
A1BF3 H3  H3  H 0 1 N N N N N N 119.742 109.318 159.864 6.745  4.018  3.636  H3  A1BF3 43 
A1BF3 H4  H4  H 0 1 N N N N N N 117.355 98.850  169.296 -8.243 1.390  -0.684 H4  A1BF3 44 
A1BF3 H5  H5  H 0 1 N N N N N N 117.036 114.893 167.771 4.957  -5.424 -0.629 H5  A1BF3 45 
A1BF3 H6  H6  H 0 1 N N N N N N 116.666 113.456 168.783 6.729  -5.313 -0.503 H6  A1BF3 46 
A1BF3 H7  H7  H 0 1 N N N N N N 119.089 113.735 168.581 6.626  -2.925 -1.163 H7  A1BF3 47 
A1BF3 H8  H8  H 0 1 N N N N N N 118.964 113.751 166.789 5.885  -3.963 -2.404 H8  A1BF3 48 
A1BF3 H9  H9  H 0 1 N N N N N N 116.924 104.038 170.137 -5.746 -1.919 -0.947 H9  A1BF3 49 
A1BF3 H10 H10 H 0 1 N N N N N N 117.278 102.593 171.143 -4.286 -1.959 0.072  H10 A1BF3 50 
A1BF3 H11 H11 H 0 1 N N N N N N 117.611 103.781 167.454 -3.569 0.104  1.306  H11 A1BF3 51 
A1BF3 H12 H12 H 0 1 N N N N N N 118.213 102.159 166.971 -4.522 1.600  1.157  H12 A1BF3 52 
A1BF3 H13 H13 H 0 1 N N N N N N 119.628 102.875 170.910 -3.599 -1.824 -2.271 H13 A1BF3 53 
A1BF3 H14 H14 H 0 1 N N N N N N 118.967 104.509 171.258 -4.651 -0.411 -2.534 H14 A1BF3 54 
A1BF3 H15 H15 H 0 1 N N N N N N 118.219 111.494 165.605 5.178  -1.624 0.405  H15 A1BF3 55 
A1BF3 H16 H16 H 0 1 N N N N N N 124.323 105.787 169.373 -1.324 2.823  -4.647 H16 A1BF3 56 
A1BF3 H17 H17 H 0 1 N N N N N N 123.843 104.493 168.224 0.368  3.273  -4.329 H17 A1BF3 57 
A1BF3 H18 H18 H 0 1 N N N N N N 124.155 106.157 167.624 -0.016 2.103  -5.615 H18 A1BF3 58 
A1BF3 H19 H19 H 0 1 N N N N N N 117.046 109.271 166.058 2.199  -2.149 0.010  H19 A1BF3 59 
A1BF3 H20 H20 H 0 1 N N N N N N 117.617 109.428 167.754 2.890  -1.214 1.357  H20 A1BF3 60 
A1BF3 H21 H21 H 0 1 N N N N N N 112.646 100.267 167.970 -9.135 -0.987 3.777  H21 A1BF3 61 
A1BF3 H22 H22 H 0 1 N N N N N N 119.098 100.722 169.578 -5.899 1.196  -1.713 H22 A1BF3 62 
A1BF3 H23 H23 H 0 1 N N N N N N 116.598 113.621 165.732 5.663  -5.072 1.722  H23 A1BF3 63 
A1BF3 H24 H24 H 0 1 N N N N N N 115.188 113.499 166.839 6.496  -3.572 1.247  H24 A1BF3 64 
A1BF3 H25 H25 H 0 1 N N N N N N 115.801 111.324 165.763 4.251  -3.086 2.180  H25 A1BF3 65 
A1BF3 H26 H26 H 0 1 N N N N N N 115.874 111.281 167.558 3.510  -4.124 0.938  H26 A1BF3 66 
A1BF3 H27 H27 H 0 1 N N N N N N 118.301 111.431 168.663 4.473  -1.977 -1.946 H27 A1BF3 67 
A1BF3 H28 H28 H 0 1 N N N N N N 119.696 111.549 167.537 3.639  -3.476 -1.471 H28 A1BF3 68 
A1BF3 H29 H29 H 0 1 N N N N N N 112.911 102.719 167.807 -6.936 -1.998 4.211  H29 A1BF3 69 
A1BF3 H30 H30 H 0 1 N N N N N N 120.212 102.434 168.329 -3.869 1.835  -1.191 H30 A1BF3 70 
A1BF3 H31 H31 H 0 1 N N N N N N 120.035 103.865 167.257 -2.398 1.627  -0.206 H31 A1BF3 71 
A1BF3 H32 H32 H 0 1 N N N N N N 123.066 106.305 166.109 0.435  3.705  -2.459 H32 A1BF3 72 
A1BF3 H33 H33 H 0 1 N N N N N N 121.427 106.246 165.377 0.150  3.227  -0.768 H33 A1BF3 73 
A1BF3 H34 H34 H 0 1 N N N N N N 121.840 107.540 166.553 1.426  2.426  -1.717 H34 A1BF3 74 
A1BF3 H35 H35 H 0 1 N N N N N N 122.214 106.984 168.907 -0.846 0.503  -3.912 H35 A1BF3 75 
A1BF3 H36 H36 H 0 1 N N N N N N 121.902 105.320 169.507 0.846  0.953  -3.594 H36 A1BF3 76 
A1BF3 H37 H37 H 0 1 N N N N N N 114.577 98.830  168.593 -9.499 0.370  1.761  H37 A1BF3 77 
A1BF3 H38 H38 H 0 1 N N N N N N 119.431 105.229 167.010 -0.768 1.016  -0.236 H38 A1BF3 78 
A1BF3 H39 H39 H 0 1 N N N N N N 119.978 109.619 166.909 3.301  -0.562 -1.595 H39 A1BF3 79 
A1BF3 H40 H40 H 0 1 N N N N N N 121.673 104.553 167.147 -1.571 2.260  -2.269 H40 A1BF3 80 
A1BF3 H41 H41 H 0 1 N N N N N N 118.575 109.536 164.296 4.853  0.888  -0.658 H41 A1BF3 81 
A1BF3 H42 H42 H 0 1 N N N N N N 120.012 107.889 168.273 0.844  -0.808 -1.849 H42 A1BF3 82 
# 
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 
A1BF3 C6  N33 DOUB Y N 1  
A1BF3 C6  C5  SING Y N 2  
A1BF3 N33 O40 SING Y N 3  
A1BF3 C5  C9  DOUB Y N 4  
A1BF3 O40 C9  SING Y N 5  
A1BF3 C9  C12 SING N N 6  
A1BF3 C12 N35 SING N N 7  
A1BF3 C12 O37 DOUB N N 8  
A1BF3 N35 C31 SING N N 9  
A1BF3 O39 C14 DOUB N N 10 
A1BF3 C27 C32 SING N N 11 
A1BF3 C31 C14 SING N N 12 
A1BF3 C31 C28 SING N N 13 
A1BF3 C14 N36 SING N N 14 
A1BF3 C24 C18 SING N N 15 
A1BF3 C24 C28 SING N N 16 
A1BF3 C24 C19 SING N N 17 
A1BF3 C18 C16 SING N N 18 
A1BF3 C16 C15 SING N N 19 
A1BF3 C32 C30 SING N N 20 
A1BF3 C32 C29 SING N N 21 
A1BF3 N36 C30 SING N N 22 
A1BF3 C30 C13 SING N N 23 
A1BF3 C19 C17 SING N N 24 
A1BF3 C17 C15 SING N N 25 
A1BF3 C21 C23 SING N N 26 
A1BF3 C21 C25 SING N N 27 
A1BF3 C2  C1  DOUB Y N 28 
A1BF3 C2  C4  SING Y N 29 
A1BF3 C23 N34 SING N N 30 
A1BF3 C1  C3  SING Y N 31 
A1BF3 C4  C8  DOUB Y N 32 
A1BF3 C26 C29 SING N N 33 
A1BF3 C3  C7  DOUB Y N 34 
A1BF3 C8  C7  SING Y N 35 
A1BF3 C8  C25 SING N N 36 
A1BF3 C7  C10 SING N N 37 
A1BF3 C25 C11 SING N N 38 
A1BF3 C25 C20 SING N N 39 
A1BF3 C13 N34 SING N N 40 
A1BF3 C13 O38 DOUB N N 41 
A1BF3 C10 C11 DOUB N N 42 
A1BF3 N34 C22 SING N N 43 
A1BF3 C20 C22 SING N N 44 
A1BF3 C4  H1  SING N N 45 
A1BF3 C5  H2  SING N N 46 
A1BF3 C6  H3  SING N N 47 
A1BF3 C10 H4  SING N N 48 
A1BF3 C15 H5  SING N N 49 
A1BF3 C15 H6  SING N N 50 
A1BF3 C17 H7  SING N N 51 
A1BF3 C17 H8  SING N N 52 
A1BF3 C20 H9  SING N N 53 
A1BF3 C20 H10 SING N N 54 
A1BF3 C21 H11 SING N N 55 
A1BF3 C21 H12 SING N N 56 
A1BF3 C22 H13 SING N N 57 
A1BF3 C22 H14 SING N N 58 
A1BF3 C24 H15 SING N N 59 
A1BF3 C26 H16 SING N N 60 
A1BF3 C26 H17 SING N N 61 
A1BF3 C26 H18 SING N N 62 
A1BF3 C28 H19 SING N N 63 
A1BF3 C28 H20 SING N N 64 
A1BF3 C1  H21 SING N N 65 
A1BF3 C11 H22 SING N N 66 
A1BF3 C16 H23 SING N N 67 
A1BF3 C16 H24 SING N N 68 
A1BF3 C18 H25 SING N N 69 
A1BF3 C18 H26 SING N N 70 
A1BF3 C19 H27 SING N N 71 
A1BF3 C19 H28 SING N N 72 
A1BF3 C2  H29 SING N N 73 
A1BF3 C23 H30 SING N N 74 
A1BF3 C23 H31 SING N N 75 
A1BF3 C27 H32 SING N N 76 
A1BF3 C27 H33 SING N N 77 
A1BF3 C27 H34 SING N N 78 
A1BF3 C29 H35 SING N N 79 
A1BF3 C29 H36 SING N N 80 
A1BF3 C3  H37 SING N N 81 
A1BF3 C30 H38 SING N N 82 
A1BF3 C31 H39 SING N N 83 
A1BF3 C32 H40 SING N N 84 
A1BF3 N35 H41 SING N N 85 
A1BF3 N36 H42 SING N N 86 
# 
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 
A1BF3 SMILES           ACDLabs              14.52   "O=C(NC(CC1CCCCC1)C(=O)NC(C(=O)N1CCC2(C=Cc3ccccc32)CC1)C(C)CC)c1ccno1"                                                                                                                                                                             
A1BF3 InChI            InChI                1.06    "InChI=1S/C32H42N4O4/c1-3-22(2)28(31(39)36-19-16-32(17-20-36)15-13-24-11-7-8-12-25(24)32)35-29(37)26(21-23-9-5-4-6-10-23)34-30(38)27-14-18-33-40-27/h7-8,11-15,18,22-23,26,28H,3-6,9-10,16-17,19-21H2,1-2H3,(H,34,38)(H,35,37)/t22-,26-,28-/m0/s1" 
A1BF3 InChIKey         InChI                1.06    DCUDDCGUKZLQLN-MCOVPRHSSA-N                                                                                                                                                                                                                        
A1BF3 SMILES_CANONICAL CACTVS               3.385   "CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c2oncc2)C(=O)N3CCC4(CC3)C=Cc5ccccc45"                                                                                                                                                                 
A1BF3 SMILES           CACTVS               3.385   "CC[CH](C)[CH](NC(=O)[CH](CC1CCCCC1)NC(=O)c2oncc2)C(=O)N3CCC4(CC3)C=Cc5ccccc45"                                                                                                                                                                    
A1BF3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@H](C)[C@@H](C(=O)N1CCC2(CC1)C=Cc3c2cccc3)NC(=O)[C@H](CC4CCCCC4)NC(=O)c5ccno5"                                                                                                                                                                
A1BF3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(C)C(C(=O)N1CCC2(CC1)C=Cc3c2cccc3)NC(=O)C(CC4CCCCC4)NC(=O)c5ccno5"                                                                                                                                                                             
# 
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 
A1BF3 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(2S)-3-cyclohexyl-1-{[(2S,3S)-3-methyl-1-oxo-1-(spiro[indene-1,4'-piperidin]-1'-yl)pentan-2-yl]amino}-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide"                                  
A1BF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{S})-3-methyl-1-oxidanylidene-1-spiro[indene-1,4'-piperidine]-1'-yl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1,2-oxazole-5-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 
A1BF3 "Create component" 2024-11-05 RCSB 
A1BF3 "Initial release"  2025-05-07 RCSB 
# 
