data_A1AI0
# 
_chem_comp.id                                    A1AI0 
_chem_comp.name                                  "2-chloro-3-{[{[1-(2-fluorophenyl)cyclopentyl]methyl}(4-{[1-(3-fluoropropyl)azetidin-3-yl]oxy}phenyl)amino]methyl}phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H35 Cl F2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        541.072 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AI0 
_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        9B2B 
_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 
A1AI0 N1  N1  N  0 1 N N N N N N 15.189 -16.718 60.685 2.418   0.338  0.129  N1  A1AI0 1  
A1AI0 C4  C1  C  0 1 Y N N N N N 11.469 -18.213 59.893 2.505   -3.135 1.190  C4  A1AI0 2  
A1AI0 C5  C2  C  0 1 Y N N N N N 12.164 -17.120 60.077 2.584   -2.577 -0.072 C5  A1AI0 3  
A1AI0 C6  C3  C  0 1 Y N N N N N 11.955 -16.371 61.390 1.614   -2.865 -1.017 C6  A1AI0 4  
A1AI0 C7  C4  C  0 1 N N N N N N 13.217 -16.618 59.009 3.725   -1.655 -0.419 C7  A1AI0 5  
A1AI0 C8  C5  C  0 1 N N N N N N 13.207 -15.116 58.845 4.624   -2.308 -1.489 C8  A1AI0 6  
A1AI0 C10 C6  C  0 1 N N N N N N 13.486 -16.250 56.633 6.017   -1.943 0.456  C10 A1AI0 7  
A1AI0 C13 C7  C  0 1 N N N N N N 15.915 -15.469 60.884 3.052   1.365  0.959  C13 A1AI0 8  
A1AI0 C15 C8  C  0 1 Y N N N N N 17.442 -15.682 61.076 2.941   2.703  0.275  C15 A1AI0 9  
A1AI0 C17 C9  C  0 1 Y N N N N N 19.498 -17.077 61.083 3.905   4.418  -1.094 C17 A1AI0 10 
A1AI0 C20 C10 C  0 1 Y N N N N N 18.301 -14.513 61.464 1.781   3.444  0.390  C20 A1AI0 11 
A1AI0 C21 C11 C  0 1 Y N N N N N 14.366 -18.731 61.761 0.683   -0.448 1.613  C21 A1AI0 12 
A1AI0 C22 C12 C  0 1 Y N N N N N 14.147 -19.560 63.020 -0.635  -0.799 1.836  C22 A1AI0 13 
A1AI0 C24 C13 C  0 1 Y N N N N N 15.121 -17.744 64.324 -1.158  -0.293 -0.454 C24 A1AI0 14 
A1AI0 C26 C14 C  0 1 N N N N N N 15.411 -20.298 66.215 -3.720  -1.094 -0.114 C26 A1AI0 15 
A1AI0 C28 C15 C  0 1 N N N N N N 15.460 -19.749 67.499 -4.945  -2.009 0.062  C28 A1AI0 16 
A1AI0 C1  C16 C  0 1 Y N N N N N 11.091 -16.798 62.276 0.566   -3.711 -0.697 C1  A1AI0 17 
A1AI0 C2  C17 C  0 1 Y N N N N N 10.303 -18.044 62.042 0.490   -4.268 0.566  C2  A1AI0 18 
A1AI0 C3  C18 C  0 1 Y N N N N N 10.462 -18.695 60.923 1.458   -3.979 1.509  C3  A1AI0 19 
A1AI0 C9  C19 C  0 1 N N N N N N 13.575 -14.897 57.370 6.059   -1.881 -1.090 C9  A1AI0 20 
A1AI0 C11 C20 C  0 1 N N N N N N 12.841 -17.195 57.658 4.610   -1.424 0.818  C11 A1AI0 21 
A1AI0 C12 C21 C  0 1 N N N N N N 14.721 -17.065 59.330 3.182   -0.321 -0.933 C12 A1AI0 22 
A1AI0 C14 C22 C  0 1 Y N N N N N 14.931 -17.567 61.847 1.083   -0.018 0.355  C14 A1AI0 23 
A1AI0 C16 C23 C  0 1 Y N N N N N 18.000 -16.842 60.902 4.004   3.191  -0.465 C16 A1AI0 24 
A1AI0 C18 C24 C  0 1 Y N N N N N 20.236 -16.077 61.403 2.745   5.161  -0.985 C18 A1AI0 25 
A1AI0 C19 C25 C  0 1 Y N N N N N 19.596 -14.730 61.594 1.680   4.677  -0.241 C19 A1AI0 26 
A1AI0 CL1 CL1 CL 0 0 N N N N N N 17.598 -12.905 61.681 0.450   2.834  1.323  CL1 A1AI0 27 
A1AI0 O1  O1  O  0 1 N N N N N N 20.438 -13.744 61.911 0.540   5.408  -0.129 O1  A1AI0 28 
A1AI0 C23 C26 C  0 1 Y N N N N N 14.503 -19.113 64.228 -1.557  -0.722 0.803  C23 A1AI0 29 
A1AI0 C25 C27 C  0 1 Y N N N N N 15.318 -17.053 63.237 0.159   0.058  -0.678 C25 A1AI0 30 
A1AI0 O2  O2  O  0 1 N N N N N N 14.261 -19.843 65.405 -2.854  -1.069 1.022  O2  A1AI0 31 
A1AI0 C27 C28 C  0 1 N N N N N N 15.045 -21.542 66.647 -4.721  0.074  -0.157 C27 A1AI0 32 
A1AI0 N2  N2  N  0 1 N N N N N N 15.668 -21.069 67.747 -5.721  -0.929 -0.587 N2  A1AI0 33 
A1AI0 C29 C29 C  0 1 N N N N N N 15.093 -21.462 68.593 -7.004  -0.719 0.097  C29 A1AI0 34 
A1AI0 C30 C30 C  0 1 N N N N N N 15.395 -20.771 69.928 -7.879  0.219  -0.737 C30 A1AI0 35 
A1AI0 C31 C31 C  0 1 N N N N N N 15.970 -21.751 70.949 -9.215  0.438  -0.026 C31 A1AI0 36 
A1AI0 F1  F1  F  0 1 N N N N N N 17.042 -21.146 71.519 -10.015 1.295  -0.788 F1  A1AI0 37 
A1AI0 F2  F2  F  0 1 N N N N N N 12.629 -15.274 61.662 1.690   -2.320 -2.251 F2  A1AI0 38 
A1AI0 H1  H1  H  0 1 N N N N N N 11.614 -18.785 58.989 3.264   -2.914 1.926  H1  A1AI0 39 
A1AI0 H2  H2  H  0 1 N N N N N N 12.210 -14.706 59.064 4.527   -3.393 -1.459 H2  A1AI0 40 
A1AI0 H3  H3  H  0 1 N N N N N N 13.950 -14.646 59.507 4.375   -1.928 -2.480 H3  A1AI0 41 
A1AI0 H4  H4  H  0 1 N N N N N N 12.859 -16.164 55.733 6.144   -2.970 0.800  H4  A1AI0 42 
A1AI0 H5  H5  H  0 1 N N N N N N 14.487 -16.607 56.350 6.784   -1.298 0.885  H5  A1AI0 43 
A1AI0 H6  H6  H  0 1 N N N N N N 15.758 -14.828 60.004 2.553   1.410  1.927  H6  A1AI0 44 
A1AI0 H7  H7  H  0 1 N N N N N N 15.515 -14.969 61.778 4.103   1.117  1.104  H7  A1AI0 45 
A1AI0 H8  H8  H  0 1 N N N N N N 19.925 -18.059 60.945 4.736   4.796  -1.670 H8  A1AI0 46 
A1AI0 H9  H9  H  0 1 N N N N N N 14.052 -19.111 60.800 1.400   -0.504 2.419  H9  A1AI0 47 
A1AI0 H10 H10 H  0 1 N N N N N N 13.692 -20.536 62.934 -0.947  -1.134 2.814  H10 A1AI0 48 
A1AI0 H11 H11 H  0 1 N N N N N N 15.399 -17.338 65.285 -1.876  -0.234 -1.258 H11 A1AI0 49 
A1AI0 H12 H12 H  0 1 N N N N N N 16.364 -20.258 65.667 -3.186  -1.251 -1.051 H12 A1AI0 50 
A1AI0 H13 H13 H  0 1 N N N N N N 16.297 -19.068 67.713 -4.896  -2.927 -0.525 H13 A1AI0 51 
A1AI0 H14 H14 H  0 1 N N N N N N 14.526 -19.315 67.886 -5.219  -2.182 1.102  H14 A1AI0 52 
A1AI0 H15 H15 H  0 1 N N N N N N 10.946 -16.241 63.190 -0.191  -3.937 -1.433 H15 A1AI0 53 
A1AI0 H16 H16 H  0 1 N N N N N N 9.610  -18.402 62.789 -0.327  -4.928 0.816  H16 A1AI0 54 
A1AI0 H17 H17 H  0 1 N N N N N N 9.875  -19.580 60.728 1.398   -4.415 2.496  H17 A1AI0 55 
A1AI0 H18 H18 H  0 1 N N N N N N 12.874 -14.181 56.916 6.794   -2.582 -1.486 H18 A1AI0 56 
A1AI0 H19 H19 H  0 1 N N N N N N 14.600 -14.503 57.298 6.269   -0.867 -1.431 H19 A1AI0 57 
A1AI0 H20 H20 H  0 1 N N N N N N 13.238 -18.215 57.548 4.654   -0.360 1.052  H20 A1AI0 58 
A1AI0 H21 H21 H  0 1 N N N N N N 11.748 -17.212 57.535 4.215   -1.978 1.669  H21 A1AI0 59 
A1AI0 H22 H22 H  0 1 N N N N N N 15.386 -16.578 58.602 2.533   -0.499 -1.791 H22 A1AI0 60 
A1AI0 H23 H23 H  0 1 N N N N N N 14.787 -18.157 59.214 4.012   0.318  -1.233 H23 A1AI0 61 
A1AI0 H24 H24 H  0 1 N N N N N N 17.377 -17.677 60.617 4.911   2.612  -0.550 H24 A1AI0 62 
A1AI0 H25 H25 H  0 1 N N N N N N 21.301 -16.201 61.533 2.670   6.119  -1.477 H25 A1AI0 63 
A1AI0 H26 H26 H  0 1 N N N N N N 21.323 -14.086 61.960 0.534   6.015  0.624  H26 A1AI0 64 
A1AI0 H27 H27 H  0 1 N N N N N N 15.773 -16.077 63.320 0.470   0.392  -1.657 H27 A1AI0 65 
A1AI0 H28 H28 H  0 1 N N N N N N 13.965 -21.729 66.739 -4.929  0.510  0.820  H28 A1AI0 66 
A1AI0 H29 H29 H  0 1 N N N N N N 15.523 -22.395 66.143 -4.493  0.820  -0.917 H29 A1AI0 67 
A1AI0 H31 H31 H  0 1 N N N N N N 14.023 -21.335 68.372 -7.511  -1.676 0.219  H31 A1AI0 68 
A1AI0 H32 H32 H  0 1 N N N N N N 15.321 -22.533 68.699 -6.826  -0.275 1.076  H32 A1AI0 69 
A1AI0 H33 H33 H  0 1 N N N N N N 16.124 -19.965 69.756 -7.372  1.176  -0.859 H33 A1AI0 70 
A1AI0 H34 H34 H  0 1 N N N N N N 14.464 -20.344 70.328 -8.057  -0.225 -1.717 H34 A1AI0 71 
A1AI0 H35 H35 H  0 1 N N N N N N 15.216 -21.984 71.715 -9.723  -0.519 0.097  H35 A1AI0 72 
A1AI0 H36 H36 H  0 1 N N N N N N 16.282 -22.679 70.448 -9.037  0.882  0.954  H36 A1AI0 73 
# 
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 
A1AI0 N1  C13 SING N N 1  
A1AI0 N1  C12 SING N N 2  
A1AI0 N1  C14 SING N N 3  
A1AI0 C4  C5  DOUB Y N 4  
A1AI0 C4  C3  SING Y N 5  
A1AI0 C5  C6  SING Y N 6  
A1AI0 C5  C7  SING N N 7  
A1AI0 C6  C1  DOUB Y N 8  
A1AI0 C6  F2  SING N N 9  
A1AI0 C7  C8  SING N N 10 
A1AI0 C7  C11 SING N N 11 
A1AI0 C7  C12 SING N N 12 
A1AI0 C8  C9  SING N N 13 
A1AI0 C10 C9  SING N N 14 
A1AI0 C10 C11 SING N N 15 
A1AI0 C13 C15 SING N N 16 
A1AI0 C15 C20 DOUB Y N 17 
A1AI0 C15 C16 SING Y N 18 
A1AI0 C17 C16 DOUB Y N 19 
A1AI0 C17 C18 SING Y N 20 
A1AI0 C20 C19 SING Y N 21 
A1AI0 C20 CL1 SING N N 22 
A1AI0 C21 C22 DOUB Y N 23 
A1AI0 C21 C14 SING Y N 24 
A1AI0 C22 C23 SING Y N 25 
A1AI0 C24 C23 DOUB Y N 26 
A1AI0 C24 C25 SING Y N 27 
A1AI0 C26 C28 SING N N 28 
A1AI0 C26 O2  SING N N 29 
A1AI0 C26 C27 SING N N 30 
A1AI0 C28 N2  SING N N 31 
A1AI0 C1  C2  SING Y N 32 
A1AI0 C2  C3  DOUB Y N 33 
A1AI0 C14 C25 DOUB Y N 34 
A1AI0 C18 C19 DOUB Y N 35 
A1AI0 C19 O1  SING N N 36 
A1AI0 C23 O2  SING N N 37 
A1AI0 C27 N2  SING N N 38 
A1AI0 N2  C29 SING N N 39 
A1AI0 C29 C30 SING N N 40 
A1AI0 C30 C31 SING N N 41 
A1AI0 C31 F1  SING N N 42 
A1AI0 C4  H1  SING N N 43 
A1AI0 C8  H2  SING N N 44 
A1AI0 C8  H3  SING N N 45 
A1AI0 C10 H4  SING N N 46 
A1AI0 C10 H5  SING N N 47 
A1AI0 C13 H6  SING N N 48 
A1AI0 C13 H7  SING N N 49 
A1AI0 C17 H8  SING N N 50 
A1AI0 C21 H9  SING N N 51 
A1AI0 C22 H10 SING N N 52 
A1AI0 C24 H11 SING N N 53 
A1AI0 C26 H12 SING N N 54 
A1AI0 C28 H13 SING N N 55 
A1AI0 C28 H14 SING N N 56 
A1AI0 C1  H15 SING N N 57 
A1AI0 C2  H16 SING N N 58 
A1AI0 C3  H17 SING N N 59 
A1AI0 C9  H18 SING N N 60 
A1AI0 C9  H19 SING N N 61 
A1AI0 C11 H20 SING N N 62 
A1AI0 C11 H21 SING N N 63 
A1AI0 C12 H22 SING N N 64 
A1AI0 C12 H23 SING N N 65 
A1AI0 C16 H24 SING N N 66 
A1AI0 C18 H25 SING N N 67 
A1AI0 O1  H26 SING N N 68 
A1AI0 C25 H27 SING N N 69 
A1AI0 C27 H28 SING N N 70 
A1AI0 C27 H29 SING N N 71 
A1AI0 C29 H31 SING N N 72 
A1AI0 C29 H32 SING N N 73 
A1AI0 C30 H33 SING N N 74 
A1AI0 C30 H34 SING N N 75 
A1AI0 C31 H35 SING N N 76 
A1AI0 C31 H36 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 
A1AI0 SMILES           ACDLabs              12.01 "FCCCN1CC(Oc2ccc(cc2)N(Cc2cccc(O)c2Cl)CC2(CCCC2)c2ccccc2F)C1"                                                                                                                       
A1AI0 InChI            InChI                1.06  "InChI=1S/C31H35ClF2N2O2/c32-30-23(7-5-10-29(30)37)19-36(22-31(15-3-4-16-31)27-8-1-2-9-28(27)34)24-11-13-25(14-12-24)38-26-20-35(21-26)18-6-17-33/h1-2,5,7-14,26,37H,3-4,6,15-22H2" 
A1AI0 InChIKey         InChI                1.06  IQQNTEIXXROPQR-UHFFFAOYSA-N                                                                                                                                                         
A1AI0 SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(CN(CC2(CCCC2)c3ccccc3F)c4ccc(OC5CN(CCCF)C5)cc4)c1Cl"                                                                                                                       
A1AI0 SMILES           CACTVS               3.385 "Oc1cccc(CN(CC2(CCCC2)c3ccccc3F)c4ccc(OC5CN(CCCF)C5)cc4)c1Cl"                                                                                                                       
A1AI0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C2(CCCC2)CN(Cc3cccc(c3Cl)O)c4ccc(cc4)OC5CN(C5)CCCF)F"                                                                                                                   
A1AI0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C2(CCCC2)CN(Cc3cccc(c3Cl)O)c4ccc(cc4)OC5CN(C5)CCCF)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 
A1AI0 "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-3-{[{[1-(2-fluorophenyl)cyclopentyl]methyl}(4-{[1-(3-fluoropropyl)azetidin-3-yl]oxy}phenyl)amino]methyl}phenol"      
A1AI0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-chloranyl-3-[[[4-[1-(3-fluoranylpropyl)azetidin-3-yl]oxyphenyl]-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]methyl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AI0 "Create component" 2024-03-27 RCSB 
A1AI0 "Initial release"  2025-08-27 RCSB 
# 
