data_XV2
# 
_chem_comp.id                                    XV2 
_chem_comp.name                                  "(3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 F3 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-08 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        478.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XV2 
_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        7G5L 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
XV2 C01 C1  C 0 1 Y N N N N N -12.198 3.479  45.476 -4.827 1.107  -1.043 C01 XV2 1  
XV2 C02 C2  C 0 1 Y N N N N N -11.435 4.223  44.549 -6.041 1.179  -0.370 C02 XV2 2  
XV2 C04 C3  C 0 1 Y N N N N N -12.341 6.282  45.481 -5.494 -0.799 0.868  C04 XV2 3  
XV2 C05 C4  C 0 1 Y N N N N N -13.120 5.562  46.407 -4.270 -0.876 0.194  C05 XV2 4  
XV2 C06 C5  C 0 1 Y N N N N N -13.049 4.164  46.397 -3.944 0.088  -0.767 C06 XV2 5  
XV2 C07 C6  C 0 1 N N N N N N -14.017 6.292  47.388 -3.330 -1.966 0.493  C07 XV2 6  
XV2 C10 C7  C 0 1 N N N N N N -14.659 8.494  48.567 -1.216 -3.123 0.140  C10 XV2 7  
XV2 C17 C8  C 0 1 N N N N N N -14.803 10.452 50.106 0.331  -2.139 -1.444 C17 XV2 8  
XV2 C18 C9  C 0 1 N N N N N N -13.919 10.974 51.212 1.262  -1.077 -0.942 C18 XV2 9  
XV2 C19 C10 C 0 1 N N N N N N -12.902 10.242 48.424 0.957  -4.151 -0.045 C19 XV2 10 
XV2 C20 C11 C 0 1 N N N N N N -11.822 10.359 49.367 2.182  -3.502 0.568  C20 XV2 11 
XV2 C21 C12 C 0 1 N N R N N N -12.996 12.109 50.848 2.704  -1.446 -0.851 C21 XV2 12 
XV2 C22 C13 C 0 1 N N S N N N -11.793 11.730 50.104 3.100  -2.835 -0.409 C22 XV2 13 
XV2 C23 C14 C 0 1 N N N N N N -10.600 11.855 51.099 4.490  -2.652 0.255  C23 XV2 14 
XV2 C25 C15 C 0 1 N N N N N N -12.434 12.886 52.108 3.506  -0.508 0.077  C25 XV2 15 
XV2 C28 C16 C 0 1 N N N N N N -10.336 12.280 53.631 6.032  -0.650 0.233  C28 XV2 16 
XV2 C03 C17 C 0 1 Y N N N N N -11.507 5.605  44.558 -6.370 0.224  0.584  C03 XV2 17 
XV2 C08 C18 C 0 1 N N N N N N -13.998 7.700  47.422 -2.151 -2.039 -0.159 C08 XV2 18 
XV2 O09 O1  O 0 1 N N N N N N -10.583 3.706  43.622 -6.909 2.187  -0.646 O09 XV2 19 
XV2 O11 O2  O 0 1 N N N N N N -15.676 8.006  49.016 -1.538 -4.010 0.909  O11 XV2 20 
XV2 C12 C19 C 0 1 N N N N N N -10.548 2.381  43.081 -8.138 2.201  0.081  C12 XV2 21 
XV2 F13 F1  F 0 1 N N N N N N -10.557 2.476  41.803 -7.869 2.302  1.450  F13 XV2 22 
XV2 F14 F2  F 0 1 N N N N N N -9.430  1.820  43.528 -8.907 3.297  -0.325 F14 XV2 23 
XV2 F15 F3  F 0 1 N N N N N N -11.594 1.615  43.465 -8.843 1.019  -0.170 F15 XV2 24 
XV2 N16 N1  N 0 1 N N N N N N -14.117 9.743  49.046 0.002  -3.141 -0.437 N16 XV2 25 
XV2 N24 N2  N 0 1 N N N N N N -11.083 12.341 52.360 4.808  -1.212 0.192  N24 XV2 26 
XV2 O29 O3  O 0 1 N N N N N N -10.877 12.751 54.706 7.020  -1.352 0.330  O29 XV2 27 
XV2 N30 N3  N 0 1 N N N N N N -8.990  11.705 53.705 6.161  0.689  0.165  N30 XV2 28 
XV2 C31 C20 C 0 1 N N N N N N -8.245  11.620 55.019 7.492  1.300  0.208  C31 XV2 29 
XV2 C32 C21 C 0 1 Y N N N N N -6.833  12.209 55.021 7.361  2.798  0.116  C32 XV2 30 
XV2 N33 N4  N 0 1 Y N N N N N -5.682  11.518 54.935 7.133  3.658  1.136  N33 XV2 31 
XV2 N34 N5  N 0 1 Y N N N N N -4.703  12.375 54.997 7.088  4.851  0.654  N34 XV2 32 
XV2 N35 N6  N 0 1 Y N N N N N -5.246  13.655 55.136 7.272  4.824  -0.618 N35 XV2 33 
XV2 C36 C22 C 0 1 Y N N N N N -6.517  13.548 55.154 7.453  3.555  -1.002 C36 XV2 34 
XV2 H37 H1  H 0 1 N N N N N N -12.139 2.401  45.489 -4.578 1.849  -1.787 H37 XV2 35 
XV2 H39 H2  H 0 1 N N N N N N -12.380 7.361  45.475 -5.750 -1.541 1.610  H39 XV2 36 
XV2 H40 H3  H 0 1 N N N N N N -13.646 3.595  47.095 -3.000 0.033  -1.290 H40 XV2 37 
XV2 H41 H4  H 0 1 N N N N N N -14.663 5.738  48.053 -3.584 -2.709 1.235  H41 XV2 38 
XV2 H44 H5  H 0 1 N N N N N N -15.327 11.309 49.657 -0.592 -1.665 -1.780 H44 XV2 39 
XV2 H43 H6  H 0 1 N N N N N N -15.537 9.766  50.553 0.796  -2.639 -2.294 H43 XV2 40 
XV2 H45 H7  H 0 1 N N N N N N -14.571 11.320 52.027 1.175  -0.213 -1.600 H45 XV2 41 
XV2 H46 H8  H 0 1 N N N N N N -13.299 10.138 51.568 0.927  -0.777 0.051  H46 XV2 42 
XV2 H48 H9  H 0 1 N N N N N N -12.602 9.549  47.625 1.255  -4.727 -0.922 H48 XV2 43 
XV2 H47 H10 H 0 1 N N N N N N -13.105 11.233 47.992 0.497  -4.816 0.685  H47 XV2 44 
XV2 H49 H11 H 0 1 N N N N N N -11.926 9.561  50.117 1.851  -2.757 1.292  H49 XV2 45 
XV2 H50 H12 H 0 1 N N N N N N -10.872 10.233 48.827 2.746  -4.267 1.102  H50 XV2 46 
XV2 H26 H13 H 0 1 N N N N N N -13.566 12.833 50.248 3.128  -1.304 -1.845 H26 XV2 47 
XV2 H27 H14 H 0 1 N N N N N N -11.631 12.494 49.330 3.215  -3.472 -1.286 H27 XV2 48 
XV2 H51 H15 H 0 1 N N N N N N -10.134 10.869 51.240 4.452  -2.980 1.293  H51 XV2 49 
XV2 H52 H16 H 0 1 N N N N N N -9.856  12.558 50.695 5.241  -3.223 -0.290 H52 XV2 50 
XV2 H54 H17 H 0 1 N N N N N N -12.377 13.964 51.897 3.636  0.472  -0.380 H54 XV2 51 
XV2 H53 H18 H 0 1 N N N N N N -13.082 12.717 52.981 3.023  -0.419 1.050  H53 XV2 52 
XV2 H38 H19 H 0 1 N N N N N N -10.920 6.174  43.852 -7.315 0.285  1.105  H38 XV2 53 
XV2 H42 H20 H 0 1 N N N N N N -13.507 8.238  46.625 -1.897 -1.296 -0.900 H42 XV2 54 
XV2 H55 H21 H 0 1 N N N N N N -8.556  11.363 52.872 5.373  1.249  0.087  H55 XV2 55 
XV2 H56 H22 H 0 1 N N N N N N -8.835  12.155 55.777 7.983  1.035  1.145  H56 XV2 56 
XV2 H57 H23 H 0 1 N N N N N N -8.169  10.558 55.296 8.087  0.935  -0.629 H57 XV2 57 
XV2 H58 H24 H 0 1 N N N N N N -5.594  10.526 54.841 7.023  3.417  2.069  H58 XV2 58 
XV2 H59 H25 H 0 1 N N N N N N -7.222  14.360 55.255 7.635  3.204  -2.007 H59 XV2 59 
# 
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 
XV2 C01 C02 DOUB Y N 1  
XV2 C02 C03 SING Y N 2  
XV2 C03 C04 DOUB Y N 3  
XV2 C04 C05 SING Y N 4  
XV2 C01 C06 SING Y N 5  
XV2 C05 C06 DOUB Y N 6  
XV2 C05 C07 SING N N 7  
XV2 C07 C08 DOUB N E 8  
XV2 C02 O09 SING N N 9  
XV2 C08 C10 SING N N 10 
XV2 C10 O11 DOUB N N 11 
XV2 O09 C12 SING N N 12 
XV2 C12 F13 SING N N 13 
XV2 C12 F14 SING N N 14 
XV2 C12 F15 SING N N 15 
XV2 C10 N16 SING N N 16 
XV2 N16 C17 SING N N 17 
XV2 C17 C18 SING N N 18 
XV2 N16 C19 SING N N 19 
XV2 C19 C20 SING N N 20 
XV2 C18 C21 SING N N 21 
XV2 C20 C22 SING N N 22 
XV2 C21 C22 SING N N 23 
XV2 C22 C23 SING N N 24 
XV2 C23 N24 SING N N 25 
XV2 C21 C25 SING N N 26 
XV2 N24 C25 SING N N 27 
XV2 N24 C28 SING N N 28 
XV2 C28 O29 DOUB N N 29 
XV2 C28 N30 SING N N 30 
XV2 N30 C31 SING N N 31 
XV2 C31 C32 SING N N 32 
XV2 C32 N33 SING Y N 33 
XV2 N33 N34 SING Y N 34 
XV2 N34 N35 DOUB Y N 35 
XV2 C32 C36 DOUB Y N 36 
XV2 N35 C36 SING Y N 37 
XV2 C01 H37 SING N N 38 
XV2 C04 H39 SING N N 39 
XV2 C06 H40 SING N N 40 
XV2 C07 H41 SING N N 41 
XV2 C17 H44 SING N N 42 
XV2 C17 H43 SING N N 43 
XV2 C18 H45 SING N N 44 
XV2 C18 H46 SING N N 45 
XV2 C19 H48 SING N N 46 
XV2 C19 H47 SING N N 47 
XV2 C20 H49 SING N N 48 
XV2 C20 H50 SING N N 49 
XV2 C21 H26 SING N N 50 
XV2 C22 H27 SING N N 51 
XV2 C23 H51 SING N N 52 
XV2 C23 H52 SING N N 53 
XV2 C25 H54 SING N N 54 
XV2 C25 H53 SING N N 55 
XV2 C03 H38 SING N N 56 
XV2 C08 H42 SING N N 57 
XV2 N30 H55 SING N N 58 
XV2 C31 H56 SING N N 59 
XV2 C31 H57 SING N N 60 
XV2 N33 H58 SING N N 61 
XV2 C36 H59 SING N N 62 
# 
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 
XV2 SMILES           ACDLabs              12.01 "O=C(NCc1cnn[NH]1)N1CC2CCN(CCC2C1)C(=O)/C=C/c1ccc(OC(F)(F)F)cc1"                                                                                                                    
XV2 InChI            InChI                1.06  "InChI=1S/C22H25F3N6O3/c23-22(24,25)34-19-4-1-15(2-5-19)3-6-20(32)30-9-7-16-13-31(14-17(16)8-10-30)21(33)26-11-18-12-27-29-28-18/h1-6,12,16-17H,7-11,13-14H2,(H,26,33)(H,27,28,29)" 
XV2 InChIKey         InChI                1.06  CKLJWCVZPSDUAH-UHFFFAOYSA-N                                                                                                                                                         
XV2 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)Oc1ccc(\C=C\C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)NCc4[nH]nnc4)cc1"                                                                                                            
XV2 SMILES           CACTVS               3.385 "FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)NCc4[nH]nnc4)cc1"                                                                                                                
XV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)NCc4cnn[nH]4)OC(F)(F)F"                                                                                                          
XV2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)NCc4cnn[nH]4)OC(F)(F)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 
XV2 "SYSTEMATIC NAME" ACDLabs              12.01 "(3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide"                                          
XV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{a}~{S},8~{a}~{R})-~{N}-(1~{H}-1,2,3-triazol-5-ylmethyl)-6-[(~{E})-3-[4-(trifluoromethyloxy)phenyl]prop-2-enoyl]-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepine-2-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 
XV2 "Create component" 2023-06-08 RCSB 
XV2 "Initial release"  2024-12-18 RCSB 
# 
