data_A1BV9
# 
_chem_comp.id                                    A1BV9 
_chem_comp.name                                  "[(1'R)-1'-(4-{[(3S)-1-(3-fluoropropyl)-2,3-dihydro-1H-pyrrol-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H33 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-05 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        512.614 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BV9 
_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        9BPX 
_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 
A1BV9 N1  N1  N 0 1 N N N N N N 23.939 -44.320 16.779 -3.272 0.142  1.099  N1  A1BV9 1  
A1BV9 C4  C1  C 0 1 Y N N N N N 27.362 -41.953 17.883 -2.568 4.041  -0.268 C4  A1BV9 2  
A1BV9 C5  C2  C 0 1 Y N N N N N 26.129 -42.837 17.634 -2.719 2.740  0.195  C5  A1BV9 3  
A1BV9 C6  C3  C 0 1 Y N N N N N 26.167 -44.150 17.806 -2.681 1.691  -0.695 C6  A1BV9 4  
A1BV9 C7  C4  C 0 1 N N N N N N 24.892 -42.048 17.180 -2.944 2.560  1.676  C7  A1BV9 5  
A1BV9 C8  C5  C 0 1 N N N N N N 23.615 -42.901 17.056 -2.723 1.102  2.069  C8  A1BV9 6  
A1BV9 C10 C6  C 0 1 N N N N N N 23.273 -45.071 15.666 -4.184 -0.783 1.459  C10 A1BV9 7  
A1BV9 C13 C7  C 0 1 Y N N N N N 19.897 -44.117 13.863 -4.563 -3.242 -1.354 C13 A1BV9 8  
A1BV9 C15 C8  C 0 1 Y N N N N N 21.756 -42.765 12.924 -6.746 -2.521 -0.667 C15 A1BV9 9  
A1BV9 C17 C9  C 0 1 N N N N N N 22.893 -42.288 18.305 -1.433 0.730  2.793  C17 A1BV9 10 
A1BV9 C20 C10 C 0 1 Y N N N N N 24.460 -44.770 19.994 -1.224 -1.463 -1.234 C20 A1BV9 11 
A1BV9 C21 C11 C 0 1 Y N N N N N 23.943 -45.288 21.352 0.024  -2.048 -1.333 C21 A1BV9 12 
A1BV9 C22 C12 C 0 1 Y N N N N N 23.467 -46.527 21.450 1.076  -1.568 -0.566 C22 A1BV9 13 
A1BV9 C24 C13 C 0 1 Y N N N N N 23.864 -46.989 19.035 -0.376 0.086  0.385  C24 A1BV9 14 
A1BV9 C26 C14 C 0 1 N N S N N N 23.008 -48.572 24.598 4.640  -2.365 -0.083 C26 A1BV9 15 
A1BV9 C28 C15 C 0 1 N N N N N N 23.503 -50.364 25.991 6.319  -1.560 -1.439 C28 A1BV9 16 
A1BV9 C1  C16 C 0 1 Y N N N N N 27.478 -44.805 18.266 -2.520 1.947  -2.053 C1  A1BV9 17 
A1BV9 C11 C17 C 0 1 Y N N N N N 22.199 -44.412 14.731 -4.795 -1.656 0.435  C11 A1BV9 18 
A1BV9 C12 C18 C 0 1 Y N N N N N 20.925 -44.779 14.795 -3.986 -2.429 -0.400 C12 A1BV9 19 
A1BV9 C14 C19 C 0 1 Y N N N N N 20.283 -43.188 12.999 -5.939 -3.288 -1.488 C14 A1BV9 20 
A1BV9 C16 C20 C 0 1 Y N N N N N 22.646 -43.335 13.726 -6.182 -1.704 0.291  C16 A1BV9 21 
A1BV9 C18 C21 C 0 1 N N N N N N 22.285 -42.084 16.965 -2.765 0.731  3.547  C18 A1BV9 22 
A1BV9 C19 C22 C 0 1 Y N N N N N 24.413 -45.553 18.920 -1.424 -0.398 -0.376 C19 A1BV9 23 
A1BV9 C2  C23 C 0 1 Y N N N N N 28.549 -44.051 18.484 -2.380 3.237  -2.516 C2  A1BV9 24 
A1BV9 C23 C24 C 0 1 Y N N N N N 23.419 -47.439 20.209 0.871  -0.502 0.299  C23 A1BV9 25 
A1BV9 C25 C25 C 0 1 N N N N N N 23.483 -48.273 23.084 3.340  -1.596 0.159  C25 A1BV9 26 
A1BV9 C27 C26 C 0 1 N N N N N N 22.760 -49.945 24.750 5.140  -2.132 -1.491 C27 A1BV9 27 
A1BV9 C29 C27 C 0 1 N N N N N N 24.105 -48.149 25.563 5.770  -1.810 0.807  C29 A1BV9 28 
A1BV9 C3  C28 C 0 1 Y N N N N N 28.491 -42.526 18.282 -2.398 4.295  -1.617 C3  A1BV9 29 
A1BV9 C30 C29 C 0 1 N N N N N N 24.267 -48.995 27.547 8.053  -0.708 0.193  C30 A1BV9 30 
A1BV9 C31 C30 C 0 1 N N N N N N 24.836 -50.132 28.444 7.868  0.807  0.306  C31 A1BV9 31 
A1BV9 C32 C31 C 0 1 N N N N N N 26.293 -50.484 28.054 9.205  1.458  0.670  C32 A1BV9 32 
A1BV9 C9  C32 C 0 1 N N R N N N 24.939 -45.035 17.559 -2.783 0.245  -0.280 C9  A1BV9 33 
A1BV9 F1  F1  F 0 1 N N N N N N 27.042 -49.342 27.938 9.036  2.843  0.773  F1  A1BV9 34 
A1BV9 N2  N2  N 0 1 N N N N N N 24.364 -49.277 26.360 6.773  -1.331 -0.155 N2  A1BV9 35 
A1BV9 O1  O1  O 0 1 N N N N N N 23.574 -46.203 15.483 -4.503 -0.899 2.626  O1  A1BV9 36 
A1BV9 O2  O2  O 0 1 N N N N N N 29.636 -41.744 18.519 -2.252 5.571  -2.061 O2  A1BV9 37 
A1BV9 O3  O3  O 0 1 N N N N N N 22.991 -46.997 22.705 2.304  -2.141 -0.660 O3  A1BV9 38 
A1BV9 H1  H1  H 0 1 N N N N N N 27.310 -40.884 17.736 -2.583 4.863  0.433  H1  A1BV9 39 
A1BV9 H2  H2  H 0 1 N N N N N N 25.107 -41.603 16.197 -2.248 3.193  2.226  H2  A1BV9 40 
A1BV9 H3  H3  H 0 1 N N N N N N 24.704 -41.248 17.912 -3.966 2.848  1.923  H3  A1BV9 41 
A1BV9 H4  H4  H 0 1 N N N N N N 18.858 -44.409 13.912 -3.938 -3.841 -2.001 H4  A1BV9 42 
A1BV9 H5  H5  H 0 1 N N N N N N 22.067 -42.006 12.221 -7.820 -2.561 -0.777 H5  A1BV9 43 
A1BV9 H6  H6  H 0 1 N N N N N N 23.346 -41.437 18.834 -0.986 -0.237 2.561  H6  A1BV9 44 
A1BV9 H7  H7  H 0 1 N N N N N N 22.402 -42.952 19.032 -0.729 1.533  3.012  H7  A1BV9 45 
A1BV9 H8  H8  H 0 1 N N N N N N 24.861 -43.770 19.915 -2.043 -1.836 -1.832 H8  A1BV9 46 
A1BV9 H9  H9  H 0 1 N N N N N N 23.967 -44.647 22.221 0.181  -2.878 -2.006 H9  A1BV9 47 
A1BV9 H10 H10 H 0 1 N N N N N N 23.840 -47.630 18.166 -0.536 0.915  1.058  H10 A1BV9 48 
A1BV9 H11 H11 H 0 1 N N N N N N 22.101 -47.982 24.796 4.496  -3.429 0.101  H11 A1BV9 49 
A1BV9 H12 H12 H 0 1 N N N N N N 23.406 -51.308 26.507 6.884  -1.293 -2.320 H12 A1BV9 50 
A1BV9 H13 H13 H 0 1 N N N N N N 27.528 -45.874 18.411 -2.504 1.125  -2.753 H13 A1BV9 51 
A1BV9 H14 H14 H 0 1 N N N N N N 20.613 -45.538 15.497 -2.912 -2.391 -0.299 H14 A1BV9 52 
A1BV9 H15 H15 H 0 1 N N N N N N 19.557 -42.727 12.345 -6.385 -3.926 -2.236 H15 A1BV9 53 
A1BV9 H16 H16 H 0 1 N N N N N N 23.685 -43.043 13.674 -6.813 -1.105 0.931  H16 A1BV9 54 
A1BV9 H17 H17 H 0 1 N N N N N N 22.291 -41.082 16.511 -2.937 1.534  4.264  H17 A1BV9 55 
A1BV9 H18 H18 H 0 1 N N N N N N 21.347 -42.597 16.709 -3.194 -0.235 3.812  H18 A1BV9 56 
A1BV9 H19 H19 H 0 1 N N N N N N 29.471 -44.513 18.806 -2.255 3.424  -3.572 H19 A1BV9 57 
A1BV9 H20 H20 H 0 1 N N N N N N 23.025 -48.442 20.290 1.689  -0.124 0.894  H20 A1BV9 58 
A1BV9 H21 H21 H 0 1 N N N N N N 23.080 -49.042 22.409 3.057  -1.682 1.208  H21 A1BV9 59 
A1BV9 H22 H22 H 0 1 N N N N N N 24.582 -48.278 23.031 3.487  -0.545 -0.093 H22 A1BV9 60 
A1BV9 H23 H23 H 0 1 N N N N N N 22.159 -50.573 24.108 4.612  -2.396 -2.395 H23 A1BV9 61 
A1BV9 H24 H24 H 0 1 N N N N N N 25.009 -47.854 25.011 5.404  -0.987 1.421  H24 A1BV9 62 
A1BV9 H25 H25 H 0 1 N N N N N N 23.765 -47.309 26.186 6.187  -2.600 1.433  H25 A1BV9 63 
A1BV9 H26 H26 H 0 1 N N N N N N 24.828 -48.069 27.743 8.787  -0.928 -0.581 H26 A1BV9 64 
A1BV9 H27 H27 H 0 1 N N N N N N 23.206 -48.840 27.794 8.402  -1.103 1.148  H27 A1BV9 65 
A1BV9 H28 H28 H 0 1 N N N N N N 24.816 -49.804 29.494 7.520  1.202  -0.648 H28 A1BV9 66 
A1BV9 H29 H29 H 0 1 N N N N N N 24.208 -51.028 28.328 7.134  1.027  1.081  H29 A1BV9 67 
A1BV9 H30 H30 H 0 1 N N N N N N 26.293 -51.017 27.092 9.553  1.062  1.624  H30 A1BV9 68 
A1BV9 H31 H31 H 0 1 N N N N N N 26.731 -51.128 28.830 9.939  1.238  -0.105 H31 A1BV9 69 
A1BV9 H32 H32 H 0 1 N N N N N N 25.272 -45.910 16.981 -3.472 -0.273 -0.946 H32 A1BV9 70 
A1BV9 H33 H33 H 0 1 N N N N N N 30.351 -42.305 18.796 -1.334 5.874  -2.091 H33 A1BV9 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 
A1BV9 C15 C14 DOUB Y N 1  
A1BV9 C15 C16 SING Y N 2  
A1BV9 C14 C13 SING Y N 3  
A1BV9 C16 C11 DOUB Y N 4  
A1BV9 C13 C12 DOUB Y N 5  
A1BV9 C11 C12 SING Y N 6  
A1BV9 C11 C10 SING N N 7  
A1BV9 O1  C10 DOUB N N 8  
A1BV9 C10 N1  SING N N 9  
A1BV9 N1  C8  SING N N 10 
A1BV9 N1  C9  SING N N 11 
A1BV9 C18 C8  SING N N 12 
A1BV9 C18 C17 SING N N 13 
A1BV9 C8  C7  SING N N 14 
A1BV9 C8  C17 SING N N 15 
A1BV9 C7  C5  SING N N 16 
A1BV9 C9  C6  SING N N 17 
A1BV9 C9  C19 SING N N 18 
A1BV9 C5  C6  DOUB Y N 19 
A1BV9 C5  C4  SING Y N 20 
A1BV9 C6  C1  SING Y N 21 
A1BV9 C4  C3  DOUB Y N 22 
A1BV9 C1  C2  DOUB Y N 23 
A1BV9 C3  C2  SING Y N 24 
A1BV9 C3  O2  SING N N 25 
A1BV9 C19 C24 DOUB Y N 26 
A1BV9 C19 C20 SING Y N 27 
A1BV9 C24 C23 SING Y N 28 
A1BV9 C20 C21 DOUB Y N 29 
A1BV9 C23 C22 DOUB Y N 30 
A1BV9 C21 C22 SING Y N 31 
A1BV9 C22 O3  SING N N 32 
A1BV9 O3  C25 SING N N 33 
A1BV9 C25 C26 SING N N 34 
A1BV9 C26 C27 SING N N 35 
A1BV9 C26 C29 SING N N 36 
A1BV9 C27 C28 DOUB N N 37 
A1BV9 C29 N2  SING N N 38 
A1BV9 C28 N2  SING N N 39 
A1BV9 N2  C30 SING N N 40 
A1BV9 C30 C31 SING N N 41 
A1BV9 F1  C32 SING N N 42 
A1BV9 C32 C31 SING N N 43 
A1BV9 C4  H1  SING N N 44 
A1BV9 C7  H2  SING N N 45 
A1BV9 C7  H3  SING N N 46 
A1BV9 C13 H4  SING N N 47 
A1BV9 C15 H5  SING N N 48 
A1BV9 C17 H6  SING N N 49 
A1BV9 C17 H7  SING N N 50 
A1BV9 C20 H8  SING N N 51 
A1BV9 C21 H9  SING N N 52 
A1BV9 C24 H10 SING N N 53 
A1BV9 C26 H11 SING N N 54 
A1BV9 C28 H12 SING N N 55 
A1BV9 C1  H13 SING N N 56 
A1BV9 C12 H14 SING N N 57 
A1BV9 C14 H15 SING N N 58 
A1BV9 C16 H16 SING N N 59 
A1BV9 C18 H17 SING N N 60 
A1BV9 C18 H18 SING N N 61 
A1BV9 C2  H19 SING N N 62 
A1BV9 C23 H20 SING N N 63 
A1BV9 C25 H21 SING N N 64 
A1BV9 C25 H22 SING N N 65 
A1BV9 C27 H23 SING N N 66 
A1BV9 C29 H24 SING N N 67 
A1BV9 C29 H25 SING N N 68 
A1BV9 C30 H26 SING N N 69 
A1BV9 C30 H27 SING N N 70 
A1BV9 C31 H28 SING N N 71 
A1BV9 C31 H29 SING N N 72 
A1BV9 C32 H30 SING N N 73 
A1BV9 C32 H31 SING N N 74 
A1BV9 C9  H32 SING N N 75 
A1BV9 O2  H33 SING N N 76 
# 
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 
A1BV9 SMILES           ACDLabs              14.52   "FCCCN1C=CC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1"                                                                                                                                            
A1BV9 InChI            InChI                1.06    "InChI=1S/C32H33FN2O3/c33-16-4-17-34-18-13-23(21-34)22-38-28-10-7-24(8-11-28)30-29-12-9-27(36)19-26(29)20-32(14-15-32)35(30)31(37)25-5-2-1-3-6-25/h1-3,5-13,18-19,23,30,36H,4,14-17,20-22H2/t23-,30+/m0/s1" 
A1BV9 InChIKey         InChI                1.06    YVEUCNUGVRICLM-YUDQIZAISA-N                                                                                                                                                                                 
A1BV9 SMILES_CANONICAL CACTVS               3.385   "Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OC[C@@H]6CN(CCCF)C=C6)cc5"                                                                                                                                 
A1BV9 SMILES           CACTVS               3.385   "Oc1ccc2[CH](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OC[CH]6CN(CCCF)C=C6)cc5"                                                                                                                                    
A1BV9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(=O)N2[C@@H](c3ccc(cc3CC24CC4)O)c5ccc(cc5)OC[C@@H]6CN(C=C6)CCCF"                                                                                                                                
A1BV9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(=O)N2C(c3ccc(cc3CC24CC4)O)c5ccc(cc5)OCC6CN(C=C6)CCCF"                                                                                                                                          
# 
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 
A1BV9 "SYSTEMATIC NAME" ACDLabs              14.52   "[(1'R)-1'-(4-{[(3S)-1-(3-fluoropropyl)-2,3-dihydro-1H-pyrrol-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone" 
A1BV9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R})-1-[4-[[(3~{S})-1-(3-fluoranylpropyl)-2,3-dihydropyrrol-3-yl]methoxy]phenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BV9 "Create component" 2025-02-05 RCSB 
A1BV9 "Initial release"  2025-02-12 RCSB 
# 
