data_A1IEV
# 
_chem_comp.id                                    A1IEV 
_chem_comp.name                                  "8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-17 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        502.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEV 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        9FQI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1IEV C1  C1  C 0 1 N N S N N N 19.162 26.490 35.368 ? ? ? C1  A1IEV 1  
A1IEV C2  C2  C 0 1 N N N N N N 17.673 26.784 35.434 ? ? ? C2  A1IEV 2  
A1IEV C3  C3  C 0 1 N N N N N N 17.159 26.814 36.875 ? ? ? C3  A1IEV 3  
A1IEV C7  C4  C 0 1 Y N N N N N 20.021 22.169 36.809 ? ? ? C7  A1IEV 4  
A1IEV C8  C5  C 0 1 N N N N N N 20.407 20.188 35.325 ? ? ? C8  A1IEV 5  
A1IEV C9  C6  C 0 1 Y N N N N N 18.431 20.374 36.388 ? ? ? C9  A1IEV 6  
A1IEV C10 C7  C 0 1 Y N N N N N 17.493 21.014 37.258 ? ? ? C10 A1IEV 7  
A1IEV C11 C8  C 0 1 Y N N N N N 17.867 22.174 37.836 ? ? ? C11 A1IEV 8  
A1IEV C12 C9  C 0 1 N N N N N N 16.171 20.388 37.476 ? ? ? C12 A1IEV 9  
A1IEV C13 C10 C 0 1 Y N N N N N 19.787 18.004 34.193 ? ? ? C13 A1IEV 10 
A1IEV C14 C11 C 0 1 Y N N N N N 18.713 17.383 33.586 ? ? ? C14 A1IEV 11 
A1IEV C15 C12 C 0 1 Y N N N N N 18.925 16.289 32.768 ? ? ? C15 A1IEV 12 
A1IEV C16 C13 C 0 1 Y N N N N N 20.203 15.819 32.548 ? ? ? C16 A1IEV 13 
A1IEV C19 C14 C 0 1 N N R N N N 22.693 15.891 32.899 ? ? ? C19 A1IEV 14 
A1IEV C20 C15 C 0 1 N N N N N N 23.011 16.190 31.430 ? ? ? C20 A1IEV 15 
A1IEV C21 C16 C 0 1 N N N N N N 22.767 14.369 33.117 ? ? ? C21 A1IEV 16 
A1IEV C22 C17 C 0 1 N N N N N N 22.437 14.005 34.548 ? ? ? C22 A1IEV 17 
A1IEV C24 C18 C 0 1 N N N N N N 23.739 16.557 33.814 ? ? ? C24 A1IEV 18 
A1IEV O1  O1  O 0 1 N N N N N N 24.682 16.422 35.995 ? ? ? O1  A1IEV 19 
A1IEV C23 C19 C 0 1 N N N N N N 23.891 15.948 35.186 ? ? ? C23 A1IEV 20 
A1IEV N4  N1  N 0 1 N N N N N N 23.146 14.886 35.487 ? ? ? N4  A1IEV 21 
A1IEV C17 C20 C 0 1 Y N N N N N 21.296 16.427 33.150 ? ? ? C17 A1IEV 22 
A1IEV C18 C21 C 0 1 Y N N N N N 21.078 17.529 33.977 ? ? ? C18 A1IEV 23 
A1IEV N2  N2  N 0 1 N N N N N N 19.562 19.138 35.045 ? ? ? N2  A1IEV 24 
A1IEV O   O2  O 0 1 N N N N N N 21.537 20.401 34.931 ? ? ? O   A1IEV 25 
A1IEV N3  N3  N 0 1 N N N N N N 18.341 19.258 35.699 ? ? ? N3  A1IEV 26 
A1IEV N1  N4  N 0 1 Y N N N N N 19.663 20.974 36.193 ? ? ? N1  A1IEV 27 
A1IEV F2  F1  F 0 1 N N N N N N 15.393 21.131 38.260 ? ? ? F2  A1IEV 28 
A1IEV F1  F2  F 0 1 N N N N N N 16.265 19.184 38.063 ? ? ? F1  A1IEV 29 
A1IEV F   F3  F 0 1 N N N N N N 15.508 20.215 36.350 ? ? ? F   A1IEV 30 
A1IEV C6  C22 C 0 1 Y N N N N N 19.143 22.787 37.629 ? ? ? C6  A1IEV 31 
A1IEV C5  C23 C 0 1 N N N N N N 19.375 24.094 38.356 ? ? ? C5  A1IEV 32 
A1IEV N   N5  N 0 1 N N N N N N 19.009 25.288 37.572 ? ? ? N   A1IEV 33 
A1IEV C4  C24 C 0 1 N N N N N N 17.560 25.549 37.636 ? ? ? C4  A1IEV 34 
A1IEV C25 C25 C 0 1 N N N N N N 19.455 25.209 36.168 ? ? ? C25 A1IEV 35 
A1IEV C   C26 C 0 1 N N N N N N 19.664 26.374 33.928 ? ? ? C   A1IEV 36 
A1IEV H1  H1  H 0 1 N N N N N N 19.698 27.321 35.850 ? ? ? H1  A1IEV 37 
A1IEV H2  H2  H 0 1 N N N N N N 17.483 27.762 34.969 ? ? ? H2  A1IEV 38 
A1IEV H3  H3  H 0 1 N N N N N N 17.132 26.003 34.880 ? ? ? H3  A1IEV 39 
A1IEV H4  H4  H 0 1 N N N N N N 17.583 27.690 37.388 ? ? ? H4  A1IEV 40 
A1IEV H5  H5  H 0 1 N N N N N N 16.062 26.892 36.862 ? ? ? H5  A1IEV 41 
A1IEV H6  H6  H 0 1 N N N N N N 20.995 22.600 36.633 ? ? ? H6  A1IEV 42 
A1IEV H7  H7  H 0 1 N N N N N N 17.164 22.667 38.491 ? ? ? H7  A1IEV 43 
A1IEV H8  H8  H 0 1 N N N N N N 17.711 17.751 33.750 ? ? ? H8  A1IEV 44 
A1IEV H9  H9  H 0 1 N N N N N N 18.085 15.799 32.298 ? ? ? H9  A1IEV 45 
A1IEV H10 H10 H 0 1 N N N N N N 20.355 14.968 31.900 ? ? ? H10 A1IEV 46 
A1IEV H11 H11 H 0 1 N N N N N N 22.962 17.275 31.257 ? ? ? H11 A1IEV 47 
A1IEV H12 H12 H 0 1 N N N N N N 24.021 15.826 31.192 ? ? ? H12 A1IEV 48 
A1IEV H13 H13 H 0 1 N N N N N N 22.278 15.683 30.786 ? ? ? H13 A1IEV 49 
A1IEV H14 H14 H 0 1 N N N N N N 22.049 13.875 32.446 ? ? ? H14 A1IEV 50 
A1IEV H15 H15 H 0 1 N N N N N N 23.785 14.022 32.884 ? ? ? H15 A1IEV 51 
A1IEV H16 H16 H 0 1 N N N N N N 21.353 14.108 34.706 ? ? ? H16 A1IEV 52 
A1IEV H17 H17 H 0 1 N N N N N N 22.738 12.963 34.734 ? ? ? H17 A1IEV 53 
A1IEV H18 H18 H 0 1 N N N N N N 24.715 16.500 33.309 ? ? ? H18 A1IEV 54 
A1IEV H19 H19 H 0 1 N N N N N N 23.453 17.611 33.942 ? ? ? H19 A1IEV 55 
A1IEV H20 H20 H 0 1 N N N N N N 23.059 14.664 36.458 ? ? ? H20 A1IEV 56 
A1IEV H21 H21 H 0 1 N N N N N N 21.916 18.017 34.453 ? ? ? H21 A1IEV 57 
A1IEV H22 H22 H 0 1 N N N N N N 17.563 18.631 35.655 ? ? ? H22 A1IEV 58 
A1IEV H23 H23 H 0 1 N N N N N N 20.442 24.162 38.613 ? ? ? H23 A1IEV 59 
A1IEV H24 H24 H 0 1 N N N N N N 18.775 24.088 39.278 ? ? ? H24 A1IEV 60 
A1IEV H26 H26 H 0 1 N N N N N N 17.268 25.664 38.690 ? ? ? H26 A1IEV 61 
A1IEV H27 H27 H 0 1 N N N N N N 17.027 24.691 37.200 ? ? ? H27 A1IEV 62 
A1IEV H28 H28 H 0 1 N N N N N N 18.938 24.368 35.683 ? ? ? H28 A1IEV 63 
A1IEV H29 H29 H 0 1 N N N N N N 20.540 25.029 36.155 ? ? ? H29 A1IEV 64 
A1IEV H30 H30 H 0 1 N N N N N N 20.743 26.162 33.931 ? ? ? H30 A1IEV 65 
A1IEV H31 H31 H 0 1 N N N N N N 19.131 25.557 33.419 ? ? ? H31 A1IEV 66 
A1IEV H32 H32 H 0 1 N N N N N N 19.478 27.320 33.398 ? ? ? H32 A1IEV 67 
# 
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 
A1IEV C20 C19 SING N N 1  
A1IEV C16 C15 DOUB Y N 2  
A1IEV C16 C17 SING Y N 3  
A1IEV C15 C14 SING Y N 4  
A1IEV C19 C21 SING N N 5  
A1IEV C19 C17 SING N N 6  
A1IEV C19 C24 SING N N 7  
A1IEV C21 C22 SING N N 8  
A1IEV C17 C18 DOUB Y N 9  
A1IEV C14 C13 DOUB Y N 10 
A1IEV C24 C23 SING N N 11 
A1IEV C   C1  SING N N 12 
A1IEV C18 C13 SING Y N 13 
A1IEV C13 N2  SING N N 14 
A1IEV C22 N4  SING N N 15 
A1IEV O   C8  DOUB N N 16 
A1IEV N2  C8  SING N N 17 
A1IEV N2  N3  SING N N 18 
A1IEV C23 N4  SING N N 19 
A1IEV C23 O1  DOUB N N 20 
A1IEV C8  N1  SING N N 21 
A1IEV C1  C2  SING N N 22 
A1IEV C1  C25 SING N N 23 
A1IEV C2  C3  SING N N 24 
A1IEV N3  C9  SING N N 25 
A1IEV C25 N   SING N N 26 
A1IEV N1  C9  DOUB Y N 27 
A1IEV N1  C7  SING Y N 28 
A1IEV F   C12 SING N N 29 
A1IEV C9  C10 SING Y N 30 
A1IEV C7  C6  DOUB Y N 31 
A1IEV C3  C4  SING N N 32 
A1IEV C10 C12 SING N N 33 
A1IEV C10 C11 DOUB Y N 34 
A1IEV C12 F1  SING N N 35 
A1IEV C12 F2  SING N N 36 
A1IEV N   C4  SING N N 37 
A1IEV N   C5  SING N N 38 
A1IEV C6  C11 SING Y N 39 
A1IEV C6  C5  SING N N 40 
A1IEV C1  H1  SING N N 41 
A1IEV C2  H2  SING N N 42 
A1IEV C2  H3  SING N N 43 
A1IEV C3  H4  SING N N 44 
A1IEV C3  H5  SING N N 45 
A1IEV C7  H6  SING N N 46 
A1IEV C11 H7  SING N N 47 
A1IEV C14 H8  SING N N 48 
A1IEV C15 H9  SING N N 49 
A1IEV C16 H10 SING N N 50 
A1IEV C20 H11 SING N N 51 
A1IEV C20 H12 SING N N 52 
A1IEV C20 H13 SING N N 53 
A1IEV C21 H14 SING N N 54 
A1IEV C21 H15 SING N N 55 
A1IEV C22 H16 SING N N 56 
A1IEV C22 H17 SING N N 57 
A1IEV C24 H18 SING N N 58 
A1IEV C24 H19 SING N N 59 
A1IEV N4  H20 SING N N 60 
A1IEV C18 H21 SING N N 61 
A1IEV N3  H22 SING N N 62 
A1IEV C5  H23 SING N N 63 
A1IEV C5  H24 SING N N 64 
A1IEV C4  H26 SING N N 65 
A1IEV C4  H27 SING N N 66 
A1IEV C25 H28 SING N N 67 
A1IEV C25 H29 SING N N 68 
A1IEV C   H30 SING N N 69 
A1IEV C   H31 SING N N 70 
A1IEV C   H32 SING N N 71 
# 
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 
A1IEV InChI            InChI                1.06  "InChI=1S/C26H31F3N5O2/c1-17-5-4-10-32(14-17)15-18-11-21(26(27,28)29)23-31-34(24(36)33(23)16-18)20-7-3-6-19(12-20)25(2)8-9-30-22(35)13-25/h3,6-7,11-12,16-17,31H,4-5,8-10,13-15H2,1-2H3,(H,30,35)/t17-,25+/m0/s1" 
A1IEV InChIKey         InChI                1.06  GLRABWKIRQDHOH-SSOJOUAXSA-N                                                                                                                                                                                       
A1IEV SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C@]5(C)CCNC(=O)C5)C(F)(F)F"                                                                                                                                     
A1IEV SMILES           CACTVS               3.385 "C[CH]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C]5(C)CCNC(=O)C5)C(F)(F)F"                                                                                                                                       
A1IEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)F)NN(C3=O)c4cccc(c4)[C@@]5(CCNC(=O)C5)C"                                                                                                                                 
A1IEV SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)F)NN(C3=O)c4cccc(c4)C5(CCNC(=O)C5)C"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IEV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IEV "Create component" 2024-06-17 PDBE 
A1IEV "Initial release"  2024-07-31 RCSB 
# 
