data_A1BH5
# 
_chem_comp.id                                    A1BH5 
_chem_comp.name                                  "1-{6-[(4P,6R,8R)-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl}propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H34 F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-21 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        499.619 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BH5 
_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        9E9I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1BH5 C30 C1  C 0 1 N N N N N N -22.651 2.397  -14.030 8.295  -0.694 2.562  C30 A1BH5 1  
A1BH5 C29 C2  C 0 1 N N N N N N -21.189 2.854  -14.062 7.159  -1.306 1.741  C29 A1BH5 2  
A1BH5 C31 C3  C 0 1 N N N N N N -20.159 1.727  -14.110 6.867  -0.427 0.553  C31 A1BH5 3  
A1BH5 O2  O1  O 0 1 N N N N N N -20.026 0.979  -13.144 7.506  0.590  0.380  O2  A1BH5 4  
A1BH5 N3  N1  N 0 1 N N N N N N -19.447 1.563  -15.214 5.897  -0.770 -0.318 N3  A1BH5 5  
A1BH5 C17 C4  C 0 1 N N N N N N -19.381 2.232  -16.525 5.333  -0.197 -1.553 C17 A1BH5 6  
A1BH5 C16 C5  C 0 1 N N N N N N -18.350 0.635  -15.541 4.943  -1.885 -0.453 C16 A1BH5 7  
A1BH5 C12 C6  C 0 1 N N N N N N -18.028 1.548  -16.725 4.043  -0.932 -1.228 C12 A1BH5 8  
A1BH5 C13 C7  C 0 1 N N N N N N -17.841 0.809  -18.054 2.993  -0.158 -0.419 C13 A1BH5 9  
A1BH5 C11 C8  C 0 1 N N N N N N -16.824 2.471  -16.560 3.267  -1.523 -2.408 C11 A1BH5 10 
A1BH5 C10 C9  C 0 1 N N N N N N -15.738 1.755  -17.361 1.793  -1.515 -1.950 C10 A1BH5 11 
A1BH5 N2  N2  N 0 1 N N N N N N -16.374 0.674  -18.155 1.772  -0.996 -0.564 N2  A1BH5 12 
A1BH5 C9  C10 C 0 1 Y N N N N N -15.845 0.271  -19.331 0.623  -0.248 -0.328 C9  A1BH5 13 
A1BH5 C8  C11 C 0 1 Y N N N N N -14.486 0.278  -19.622 -0.624 -0.858 -0.417 C8  A1BH5 14 
A1BH5 F1  F1  F 0 1 N N N N N N -13.626 0.673  -18.653 -0.724 -2.170 -0.725 F1  A1BH5 15 
A1BH5 N1  N3  N 0 1 Y N N N N N -16.681 -0.157 -20.287 0.730  1.038  -0.018 N1  A1BH5 16 
A1BH5 C6  C12 C 0 1 Y N N N N N -16.196 -0.570 -21.465 -0.331 1.778  0.211  C6  A1BH5 17 
A1BH5 C1  C13 C 0 1 N N R N N N -17.184 -1.088 -22.509 -0.216 3.246  0.575  C1  A1BH5 18 
A1BH5 C2  C14 C 0 1 N N N N N N -16.825 -0.585 -23.913 -1.232 4.091  -0.219 C2  A1BH5 19 
A1BH5 C15 C15 C 0 1 N N N N N N -17.932 -0.912 -24.919 -0.992 5.599  -0.111 C15 A1BH5 20 
A1BH5 C14 C16 C 0 1 N N N N N N -16.407 0.889  -23.992 -1.440 3.620  -1.660 C14 A1BH5 21 
A1BH5 C18 C17 C 0 1 N N N N N N -16.585 -2.424 -22.947 -1.119 3.511  1.807  C18 A1BH5 22 
A1BH5 C3  C18 C 0 1 N N R N N N -15.699 -1.625 -23.905 -2.287 3.557  0.769  C3  A1BH5 23 
A1BH5 C4  C19 C 0 1 N N N N N N -14.465 -1.095 -23.175 -2.785 2.166  0.355  C4  A1BH5 24 
A1BH5 C5  C20 C 0 1 Y N N N N N -14.847 -0.590 -21.783 -1.605 1.254  0.135  C5  A1BH5 25 
A1BH5 C7  C21 C 0 1 Y N N N N N -13.938 -0.146 -20.826 -1.773 -0.096 -0.181 C7  A1BH5 26 
A1BH5 C19 C22 C 0 1 Y N N N N N -12.540 -0.046 -21.038 -3.125 -0.689 -0.307 C19 A1BH5 27 
A1BH5 C20 C23 C 0 1 Y N N N N N -12.085 1.129  -21.637 -3.769 -0.701 -1.530 C20 A1BH5 28 
A1BH5 C28 C24 C 0 1 Y N N N N N -11.585 -0.984 -20.648 -3.763 -1.255 0.823  C28 A1BH5 29 
A1BH5 C27 C25 C 0 1 Y N N N N N -11.975 -2.170 -20.036 -3.138 -1.267 2.079  C27 A1BH5 30 
A1BH5 C26 C26 C 0 1 Y N N N N N -11.034 -3.114 -19.656 -3.778 -1.818 3.147  C26 A1BH5 31 
A1BH5 C25 C27 C 0 1 Y N N N N N -9.684  -2.869 -19.886 -5.049 -2.374 3.011  C25 A1BH5 32 
A1BH5 C24 C28 C 0 1 Y N N N N N -9.276  -1.681 -20.486 -5.685 -2.381 1.808  C24 A1BH5 33 
A1BH5 C23 C29 C 0 1 Y N N N N N -10.234 -0.743 -20.863 -5.054 -1.819 0.684  C23 A1BH5 34 
A1BH5 C22 C30 C 0 1 Y N N N N N -9.817  0.438  -21.474 -5.684 -1.810 -0.572 C22 A1BH5 35 
A1BH5 C21 C31 C 0 1 Y N N N N N -10.741 1.399  -21.875 -5.042 -1.258 -1.658 C21 A1BH5 36 
A1BH5 O1  O2  O 0 1 N N N N N N -10.366 2.562  -22.481 -5.655 -1.257 -2.870 O1  A1BH5 37 
A1BH5 H1  H1  H 0 1 N N N N N N -23.310 3.277  -13.996 8.506  -1.331 3.421  H1  A1BH5 38 
A1BH5 H2  H2  H 0 1 N N N N N N -22.871 1.808  -14.933 9.189  -0.613 1.942  H2  A1BH5 39 
A1BH5 H3  H3  H 0 1 N Y N N N N -22.822 1.777  -13.138 8.001  0.297  2.907  H3  A1BH5 40 
A1BH5 H4  H4  H 0 1 N N N N N N -20.999 3.451  -13.158 7.453  -2.298 1.395  H4  A1BH5 41 
A1BH5 H5  H5  H 0 1 N N N N N N -21.048 3.483  -14.953 6.266  -1.388 2.360  H5  A1BH5 42 
A1BH5 H6  H6  H 0 1 N N N N N N -19.338 3.330  -16.479 5.234  0.889  -1.523 H6  A1BH5 43 
A1BH5 H7  H7  H 0 1 N N N N N N -20.161 1.925  -17.237 5.821  -0.552 -2.460 H7  A1BH5 44 
A1BH5 H8  H8  H 0 1 N N N N N N -18.673 -0.379 -15.817 5.322  -2.711 -1.055 H8  A1BH5 45 
A1BH5 H9  H9  H 0 1 N N N N N N -17.558 0.573  -14.780 4.520  -2.213 0.496  H9  A1BH5 46 
A1BH5 H10 H10 H 0 1 N N N N N N -18.243 1.396  -18.893 3.289  -0.086 0.627  H10 A1BH5 47 
A1BH5 H11 H11 H 0 1 N N N N N N -18.328 -0.177 -18.030 2.835  0.834  -0.843 H11 A1BH5 48 
A1BH5 H12 H12 H 0 1 N N N N N N -16.539 2.565  -15.502 3.392  -0.901 -3.295 H12 A1BH5 49 
A1BH5 H13 H13 H 0 1 N N N N N N -17.030 3.469  -16.975 3.598  -2.542 -2.609 H13 A1BH5 50 
A1BH5 H14 H14 H 0 1 N N N N N N -14.995 1.323  -16.675 1.206  -0.865 -2.598 H14 A1BH5 51 
A1BH5 H15 H15 H 0 1 N N N N N N -15.243 2.469  -18.036 1.390  -2.528 -1.976 H15 A1BH5 52 
A1BH5 H16 H16 H 0 1 N N N N N N -18.249 -1.083 -22.235 0.802  3.632  0.625  H16 A1BH5 53 
A1BH5 H17 H17 H 0 1 N N N N N N -18.204 -1.974 -24.833 -0.646 5.840  0.894  H17 A1BH5 54 
A1BH5 H18 H18 H 0 1 N N N N N N -18.814 -0.289 -24.709 -0.237 5.899  -0.837 H18 A1BH5 55 
A1BH5 H19 H19 H 0 1 N N N N N N -17.573 -0.707 -25.938 -1.922 6.130  -0.313 H19 A1BH5 56 
A1BH5 H20 H20 H 0 1 N N N N N N -15.613 1.085  -23.257 -2.414 3.956  -2.014 H20 A1BH5 57 
A1BH5 H21 H21 H 0 1 N N N N N N -16.034 1.111  -25.003 -0.659 4.036  -2.295 H21 A1BH5 58 
A1BH5 H22 H22 H 0 1 N N N N N N -17.275 1.528  -23.773 -1.396 2.531  -1.696 H22 A1BH5 59 
A1BH5 H23 H23 H 0 1 N N N N N N -17.294 -3.107 -23.438 -1.166 2.676  2.506  H23 A1BH5 60 
A1BH5 H24 H24 H 0 1 N N N N N N -16.040 -2.964 -22.159 -0.927 4.465  2.297  H24 A1BH5 61 
A1BH5 H25 H25 H 0 1 N N N N N N -15.501 -2.108 -24.873 -3.090 4.258  0.999  H25 A1BH5 62 
A1BH5 H26 H26 H 0 1 N N N N N N -13.726 -1.904 -23.077 -3.405 1.751  1.150  H26 A1BH5 63 
A1BH5 H27 H27 H 0 1 N N N N N N -14.029 -0.268 -23.754 -3.374 2.247  -0.558 H27 A1BH5 64 
A1BH5 H28 H28 H 0 1 N N N N N N -12.815 1.868  -21.932 -3.283 -0.273 -2.394 H28 A1BH5 65 
A1BH5 H29 H29 H 0 1 N N N N N N -13.023 -2.358 -19.855 -2.153 -0.840 2.198  H29 A1BH5 66 
A1BH5 H30 H30 H 0 1 N N N N N N -11.347 -4.034 -19.184 -3.294 -1.825 4.112  H30 A1BH5 67 
A1BH5 H31 H31 H 0 1 N N N N N N -8.948  -3.605 -19.597 -5.536 -2.806 3.873  H31 A1BH5 68 
A1BH5 H32 H32 H 0 1 N N N N N N -8.227  -1.489 -20.657 -6.670 -2.816 1.717  H32 A1BH5 69 
A1BH5 H33 H33 H 0 1 N N N N N N -8.764  0.610  -21.639 -6.668 -2.239 -0.686 H33 A1BH5 70 
A1BH5 H34 H34 H 0 1 N N N N N N -9.420  2.585  -22.566 -5.470 -2.041 -3.405 H34 A1BH5 71 
# 
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 
A1BH5 C15 C2  SING N N 1  
A1BH5 C14 C2  SING N N 2  
A1BH5 C2  C3  SING N N 3  
A1BH5 C2  C1  SING N N 4  
A1BH5 C3  C4  SING N N 5  
A1BH5 C3  C18 SING N N 6  
A1BH5 C4  C5  SING N N 7  
A1BH5 C18 C1  SING N N 8  
A1BH5 C1  C6  SING N N 9  
A1BH5 O1  C21 SING N N 10 
A1BH5 C21 C20 DOUB Y N 11 
A1BH5 C21 C22 SING Y N 12 
A1BH5 C5  C6  DOUB Y N 13 
A1BH5 C5  C7  SING Y N 14 
A1BH5 C20 C19 SING Y N 15 
A1BH5 C22 C23 DOUB Y N 16 
A1BH5 C6  N1  SING Y N 17 
A1BH5 C19 C7  SING N N 18 
A1BH5 C19 C28 DOUB Y N 19 
A1BH5 C23 C28 SING Y N 20 
A1BH5 C23 C24 SING Y N 21 
A1BH5 C7  C8  DOUB Y N 22 
A1BH5 C28 C27 SING Y N 23 
A1BH5 C24 C25 DOUB Y N 24 
A1BH5 N1  C9  DOUB Y N 25 
A1BH5 C27 C26 DOUB Y N 26 
A1BH5 C25 C26 SING Y N 27 
A1BH5 C8  C9  SING Y N 28 
A1BH5 C8  F1  SING N N 29 
A1BH5 C9  N2  SING N N 30 
A1BH5 N2  C13 SING N N 31 
A1BH5 N2  C10 SING N N 32 
A1BH5 C13 C12 SING N N 33 
A1BH5 C10 C11 SING N N 34 
A1BH5 C12 C11 SING N N 35 
A1BH5 C12 C17 SING N N 36 
A1BH5 C12 C16 SING N N 37 
A1BH5 C17 N3  SING N N 38 
A1BH5 C16 N3  SING N N 39 
A1BH5 N3  C31 SING N N 40 
A1BH5 C31 C29 SING N N 41 
A1BH5 C31 O2  DOUB N N 42 
A1BH5 C29 C30 SING N N 43 
A1BH5 C30 H1  SING N N 44 
A1BH5 C30 H2  SING N N 45 
A1BH5 C30 H3  SING N N 46 
A1BH5 C29 H4  SING N N 47 
A1BH5 C29 H5  SING N N 48 
A1BH5 C17 H6  SING N N 49 
A1BH5 C17 H7  SING N N 50 
A1BH5 C16 H8  SING N N 51 
A1BH5 C16 H9  SING N N 52 
A1BH5 C13 H10 SING N N 53 
A1BH5 C13 H11 SING N N 54 
A1BH5 C11 H12 SING N N 55 
A1BH5 C11 H13 SING N N 56 
A1BH5 C10 H14 SING N N 57 
A1BH5 C10 H15 SING N N 58 
A1BH5 C1  H16 SING N N 59 
A1BH5 C15 H17 SING N N 60 
A1BH5 C15 H18 SING N N 61 
A1BH5 C15 H19 SING N N 62 
A1BH5 C14 H20 SING N N 63 
A1BH5 C14 H21 SING N N 64 
A1BH5 C14 H22 SING N N 65 
A1BH5 C18 H23 SING N N 66 
A1BH5 C18 H24 SING N N 67 
A1BH5 C3  H25 SING N N 68 
A1BH5 C4  H26 SING N N 69 
A1BH5 C4  H27 SING N N 70 
A1BH5 C20 H28 SING N N 71 
A1BH5 C27 H29 SING N N 72 
A1BH5 C26 H30 SING N N 73 
A1BH5 C25 H31 SING N N 74 
A1BH5 C24 H32 SING N N 75 
A1BH5 C22 H33 SING N N 76 
A1BH5 O1  H34 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 
A1BH5 SMILES           ACDLabs              14.52   "Oc1cc2ccccc2c(c1)c1c2CC3CC(c2nc(N2CCC4(CN(C4)C(=O)CC)C2)c1F)C3(C)C"                                                                                                                                              
A1BH5 InChI            InChI                1.06    "InChI=1S/C31H34FN3O2/c1-4-25(37)35-16-31(17-35)9-10-34(15-31)29-27(32)26(22-14-20(36)11-18-7-5-6-8-21(18)22)23-12-19-13-24(28(23)33-29)30(19,2)3/h5-8,11,14,19,24,36H,4,9-10,12-13,15-17H2,1-3H3/t19-,24-/m0/s1" 
A1BH5 InChIKey         InChI                1.06    FKASGFOVUQKHQK-CYFREDJKSA-N                                                                                                                                                                                       
A1BH5 SMILES_CANONICAL CACTVS               3.385   "CCC(=O)N1CC2(CCN(C2)c3nc4[C@@H]5C[C@H](Cc4c(c3F)c6cc(O)cc7ccccc67)C5(C)C)C1"                                                                                                                                     
A1BH5 SMILES           CACTVS               3.385   "CCC(=O)N1CC2(CCN(C2)c3nc4[CH]5C[CH](Cc4c(c3F)c6cc(O)cc7ccccc67)C5(C)C)C1"                                                                                                                                        
A1BH5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1CC2(C1)CCN(C2)c3c(c(c4c(n3)[C@@H]5C[C@H](C4)C5(C)C)c6cc(cc7c6cccc7)O)F"                                                                                                                                 
A1BH5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1CC2(C1)CCN(C2)c3c(c(c4c(n3)C5CC(C4)C5(C)C)c6cc(cc7c6cccc7)O)F"                                                                                                                                          
# 
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 
A1BH5 "SYSTEMATIC NAME" ACDLabs              14.52   "1-{6-[(4P,6R,8R)-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl}propan-1-one"                     
A1BH5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[7-[(1~{R},9~{R})-5-fluoranyl-10,10-dimethyl-6-(3-oxidanylnaphthalen-1-yl)-3-azatricyclo[7.1.1.0^{2,7}]undeca-2(7),3,5-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BH5 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C30 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BH5 "Create component" 2024-11-21 RCSB 
A1BH5 "Modify PCM"       2024-11-25 RCSB 
A1BH5 "Initial release"  2025-02-26 RCSB 
# 
