data_KRU
# 
_chem_comp.id                                    KRU 
_chem_comp.name                                  "1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-06-07 
_chem_comp.pdbx_modified_date                    2022-09-16 
_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                        293.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KRU 
_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        8A0B 
_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.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 
KRU C2  C1  C 0 1 N N N 21.437 -17.869 -0.815 -0.610 1.449  -0.123 C2  KRU 1  
KRU C3  C2  C 0 1 N N R 21.006 -19.313 -0.658 0.449  1.093  0.888  C3  KRU 2  
KRU C5  C3  C 0 1 N N S 19.434 -20.336 0.911  2.565  -0.046 1.185  C5  KRU 3  
KRU C6  C4  C 0 1 N N N 18.673 -19.693 -0.229 2.709  1.459  1.478  C6  KRU 4  
KRU C8  C5  C 0 1 Y N N 18.764 -20.273 2.275  3.687  -0.516 0.296  C8  KRU 5  
KRU C10 C6  C 0 1 Y N N 18.924 -20.164 4.678  4.916  -0.354 -1.752 C10 KRU 6  
KRU C11 C7  C 0 1 Y N N 17.560 -20.091 4.772  5.746  -1.377 -1.335 C11 KRU 7  
KRU C12 C8  C 0 1 Y N N 16.792 -20.169 3.653  5.543  -1.974 -0.105 C12 KRU 8  
KRU C13 C9  C 0 1 Y N N 17.387 -20.237 2.392  4.513  -1.543 0.711  C13 KRU 9  
KRU C15 C10 C 0 1 N N N 23.771 -18.617 -0.523 -2.201 -0.263 0.805  C15 KRU 10 
KRU C16 C11 C 0 1 Y N N 25.023 -17.786 -0.498 -3.602 -0.678 0.434  C16 KRU 11 
KRU C19 C12 C 0 1 Y N N 27.069 -15.918 -0.541 -6.126 -1.069 -0.628 C19 KRU 12 
KRU C21 C13 C 0 1 Y N N 24.733 -16.442 -0.689 -4.023 0.080  -0.641 C21 KRU 13 
KRU C22 C14 C 0 1 N N N 23.252 -16.233 -0.842 -2.919 1.031  -1.028 C22 KRU 14 
KRU O1  O1  O 0 1 N N N 20.614 -16.988 -1.013 -0.396 2.313  -0.947 O1  KRU 15 
KRU C4  C15 C 0 1 N N N 20.787 -19.637 0.832  1.208  -0.187 0.457  C4  KRU 16 
KRU N7  N1  N 1 1 N N N 19.690 -19.555 -1.318 1.514  2.127  0.917  N7  KRU 17 
KRU C9  C16 C 0 1 Y N N 19.522 -20.233 3.429  3.887  0.077  -0.936 C9  KRU 18 
KRU N14 N2  N 0 1 N N N 22.733 -17.598 -0.733 -1.793 0.803  -0.116 N14 KRU 19 
KRU C17 C17 C 0 1 Y N N 26.328 -18.206 -0.359 -4.444 -1.633 0.978  C17 KRU 20 
KRU C18 C18 C 0 1 Y N N 27.355 -17.267 -0.356 -5.705 -1.828 0.447  C18 KRU 21 
KRU C20 C19 C 0 1 Y N N 25.753 -15.502 -0.694 -5.286 -0.116 -1.172 C20 KRU 22 
KRU H23 H1  H 0 1 N N N 21.773 -19.983 -1.075 0.007  0.964  1.876  H23 KRU 23 
KRU H24 H2  H 0 1 N N N 19.588 -21.396 0.660  2.557  -0.613 2.116  H24 KRU 24 
KRU H29 H3  H 0 1 N N N 18.284 -18.708 0.068  2.756  1.625  2.555  H29 KRU 25 
KRU H30 H4  H 0 1 N N N 17.840 -20.334 -0.552 3.611  1.845  1.003  H30 KRU 26 
KRU H32 H5  H 0 1 N N N 19.531 -20.168 5.572  5.075  0.113  -2.713 H32 KRU 27 
KRU H33 H6  H 0 1 N N N 17.093 -19.971 5.738  6.554  -1.711 -1.970 H33 KRU 28 
KRU H34 H7  H 0 1 N N N 15.716 -20.178 3.740  6.192  -2.774 0.221  H34 KRU 29 
KRU H35 H8  H 0 1 N N N 16.770 -20.262 1.506  4.355  -2.009 1.672  H35 KRU 30 
KRU H37 H9  H 0 1 N N N 23.624 -19.147 0.430  -2.185 0.109  1.830  H37 KRU 31 
KRU H36 H10 H 0 1 N N N 23.790 -19.344 -1.348 -1.526 -1.113 0.711  H36 KRU 32 
KRU H40 H11 H 0 1 N N N 27.870 -15.194 -0.566 -7.111 -1.220 -1.044 H40 KRU 33 
KRU H43 H12 H 0 1 N N N 23.011 -15.792 -1.820 -2.608 0.838  -2.054 H43 KRU 34 
KRU H42 H13 H 0 1 N N N 22.855 -15.591 -0.042 -3.267 2.059  -0.934 H42 KRU 35 
KRU H28 H14 H 0 1 N N N 21.583 -20.301 1.201  0.681  -1.080 0.794  H28 KRU 36 
KRU H27 H15 H 0 1 N N N 20.776 -18.712 1.427  1.350  -0.206 -0.623 H27 KRU 37 
KRU H26 H16 H 0 1 N N N 19.456 -18.784 -1.911 1.706  2.455  -0.017 H26 KRU 38 
KRU H25 H17 H 0 1 N N N 19.727 -20.394 -1.861 1.236  2.897  1.508  H25 KRU 39 
KRU H31 H18 H 0 1 N N N 20.599 -20.256 3.357  3.238  0.877  -1.262 H31 KRU 40 
KRU H38 H19 H 0 1 N N N 26.552 -19.257 -0.253 -4.116 -2.226 1.819  H38 KRU 41 
KRU H39 H20 H 0 1 N N N 28.376 -17.586 -0.210 -6.361 -2.572 0.873  H39 KRU 42 
KRU H41 H21 H 0 1 N N N 25.525 -14.453 -0.816 -5.615 0.477  -2.012 H41 KRU 43 
# 
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 
KRU N7  C3  SING N N 1  
KRU N7  C6  SING N N 2  
KRU O1  C2  DOUB N N 3  
KRU C22 N14 SING N N 4  
KRU C22 C21 SING N N 5  
KRU C2  N14 SING N N 6  
KRU C2  C3  SING N N 7  
KRU N14 C15 SING N N 8  
KRU C20 C21 DOUB Y N 9  
KRU C20 C19 SING Y N 10 
KRU C21 C16 SING Y N 11 
KRU C3  C4  SING N N 12 
KRU C19 C18 DOUB Y N 13 
KRU C15 C16 SING N N 14 
KRU C16 C17 DOUB Y N 15 
KRU C17 C18 SING Y N 16 
KRU C6  C5  SING N N 17 
KRU C4  C5  SING N N 18 
KRU C5  C8  SING N N 19 
KRU C8  C13 DOUB Y N 20 
KRU C8  C9  SING Y N 21 
KRU C13 C12 SING Y N 22 
KRU C9  C10 DOUB Y N 23 
KRU C12 C11 DOUB Y N 24 
KRU C10 C11 SING Y N 25 
KRU C3  H23 SING N N 26 
KRU C5  H24 SING N N 27 
KRU C6  H29 SING N N 28 
KRU C6  H30 SING N N 29 
KRU C10 H32 SING N N 30 
KRU C11 H33 SING N N 31 
KRU C12 H34 SING N N 32 
KRU C13 H35 SING N N 33 
KRU C15 H37 SING N N 34 
KRU C15 H36 SING N N 35 
KRU C19 H40 SING N N 36 
KRU C22 H43 SING N N 37 
KRU C22 H42 SING N N 38 
KRU C4  H28 SING N N 39 
KRU C4  H27 SING N N 40 
KRU N7  H26 SING N N 41 
KRU N7  H25 SING N N 42 
KRU C9  H31 SING N N 43 
KRU C17 H38 SING N N 44 
KRU C18 H39 SING N N 45 
KRU C20 H41 SING N N 46 
# 
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 
KRU InChI            InChI                1.06  "InChI=1S/C19H20N2O/c22-19(21-12-15-8-4-5-9-16(15)13-21)18-10-17(11-20-18)14-6-2-1-3-7-14/h1-9,17-18,20H,10-13H2/p+1/t17-,18-/m1/s1" 
KRU InChIKey         InChI                1.06  CNNYTLGFUDHERQ-QZTJIDSGSA-O                                                                                                          
KRU SMILES_CANONICAL CACTVS               3.385 "O=C([C@H]1C[C@H](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3"                                                                                   
KRU SMILES           CACTVS               3.385 "O=C([CH]1C[CH](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3"                                                                                     
KRU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H]2C[C@@H]([NH2+]C2)C(=O)N3Cc4ccccc4C3"                                                                               
KRU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CC([NH2+]C2)C(=O)N3Cc4ccccc4C3"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           KRU 
_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        "1,3-dihydroisoindol-2-yl-[(2~{R},4~{S})-4-phenylpyrrolidin-1-ium-2-yl]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 
KRU "Create component"  2022-06-07 PDBE 
KRU "Modify descriptor" 2022-08-22 RCSB 
KRU "Initial release"   2022-09-21 RCSB 
# 
