data_KKI
# 
_chem_comp.id                                    KKI 
_chem_comp.name                                  "2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-26 
_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                        361.440 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KKI 
_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        7ZZU 
_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 
KKI C10 C1  C 0 1 Y N N -5.357 -55.424 37.812 5.474  2.902  -0.296 C10 KKI 1  
KKI C11 C2  C 0 1 Y N N -4.519 -55.250 36.738 5.955  1.727  0.255  C11 KKI 2  
KKI C12 C3  C 0 1 N N S -1.314 -45.526 34.688 -3.719 -0.458 0.978  C12 KKI 3  
KKI C13 C4  C 0 1 Y N N -4.288 -53.950 36.285 5.087  0.634  0.351  C13 KKI 4  
KKI C14 C5  C 0 1 N N N -3.416 -53.731 35.162 5.534  -0.604 0.914  C14 KKI 5  
KKI C15 C6  C 0 1 N N N -2.054 -44.718 35.762 -4.221 -1.807 0.420  C15 KKI 6  
KKI C16 C7  C 0 1 N N R -2.401 -47.002 36.257 -1.824 -1.835 0.442  C16 KKI 7  
KKI C19 C8  C 0 1 Y N N -1.350 -45.714 32.170 -5.147 1.559  1.373  C19 KKI 8  
KKI C21 C9  C 0 1 Y N N -1.282 -43.782 30.746 -6.152 2.753  -0.443 C21 KKI 9  
KKI C01 C10 C 0 1 N N N -2.008 -46.897 34.769 -2.281 -0.356 0.404  C01 KKI 10 
KKI C02 C11 C 0 1 Y N N -1.234 -42.968 31.856 -5.580 1.870  -1.340 C02 KKI 11 
KKI C03 C12 C 0 1 Y N N -1.244 -43.533 33.128 -4.786 0.836  -0.881 C03 KKI 12 
KKI C04 C13 C 0 1 N N N -5.528 -49.237 36.242 0.900  -1.226 1.050  C04 KKI 13 
KKI C05 C14 C 0 1 N N N -5.621 -50.495 37.085 1.749  0.032  0.836  C05 KKI 14 
KKI C06 C15 C 0 1 N N N -3.336 -51.051 36.591 2.445  -0.716 -1.363 C06 KKI 15 
KKI C07 C16 C 0 1 N N N -3.157 -49.746 35.830 1.625  -2.004 -1.240 C07 KKI 16 
KKI C08 C17 C 0 1 Y N N -4.923 -52.856 36.942 3.768  0.774  -0.114 C08 KKI 17 
KKI C09 C18 C 0 1 Y N N -5.941 -54.321 38.406 4.163  2.964  -0.733 C09 KKI 18 
KKI C17 C19 C 0 1 N N N -3.862 -47.436 36.344 -0.734 -2.073 -0.571 C17 KKI 19 
KKI C18 C20 C 0 1 Y N N -1.302 -44.909 33.300 -4.575 0.677  0.476  C18 KKI 20 
KKI C20 C21 C 0 1 Y N N -1.339 -45.153 30.899 -5.936 2.597  0.913  C20 KKI 21 
KKI N22 N1  N 0 1 N N N -2.193 -45.684 36.881 -3.031 -2.613 0.092  N22 KKI 22 
KKI N23 N2  N 0 1 N N N -4.149 -48.743 36.235 0.546  -1.779 -0.266 N23 KKI 23 
KKI N24 N3  N 0 1 N N N -4.726 -51.518 36.528 2.891  -0.293 -0.029 N24 KKI 24 
KKI N25 N4  N 0 1 Y N N -5.737 -53.059 37.990 3.360  1.922  -0.633 N25 KKI 25 
KKI N26 N5  N 0 1 N N N -2.722 -53.567 34.270 5.888  -1.587 1.361  N26 KKI 26 
KKI O27 O1  O 0 1 N N N -4.743 -46.596 36.509 -1.008 -2.530 -1.661 O27 KKI 27 
KKI H1  H1  H 0 1 N N N -5.558 -56.416 38.190 6.117  3.766  -0.382 H1  KKI 28 
KKI H2  H2  H 0 1 N N N -4.051 -56.096 36.257 6.975  1.656  0.602  H2  KKI 29 
KKI H3  H3  H 0 1 N N N -0.272 -45.654 35.016 -3.700 -0.475 2.067  H3  KKI 30 
KKI H4  H4  H 0 1 N N N -1.466 -43.841 36.070 -4.820 -2.319 1.173  H4  KKI 31 
KKI H5  H5  H 0 1 N N N -3.040 -44.390 35.399 -4.815 -1.639 -0.478 H5  KKI 32 
KKI H6  H6  H 0 1 N N N -1.767 -47.756 36.746 -1.477 -2.102 1.441  H6  KKI 33 
KKI H7  H7  H 0 1 N N N -1.396 -46.787 32.280 -4.982 1.435  2.433  H7  KKI 34 
KKI H8  H8  H 0 1 N N N -1.275 -43.348 29.757 -6.768 3.564  -0.802 H8  KKI 35 
KKI H9  H9  H 0 1 N N N -2.897 -46.928 34.122 -2.294 0.023  -0.618 H9  KKI 36 
KKI H10 H10 H 0 1 N N N -1.319 -47.706 34.484 -1.650 0.264  1.041  H10 KKI 37 
KKI H11 H11 H 0 1 N N N -1.189 -41.895 31.740 -5.748 1.992  -2.400 H11 KKI 38 
KKI H12 H12 H 0 1 N N N -1.206 -42.890 33.995 -4.338 0.147  -1.581 H12 KKI 39 
KKI H13 H13 H 0 1 N N N -6.190 -48.466 36.663 1.472  -1.962 1.615  H13 KKI 40 
KKI H14 H14 H 0 1 N N N -5.839 -49.464 35.212 -0.006 -0.967 1.598  H14 KKI 41 
KKI H15 H15 H 0 1 N N N -5.322 -50.268 38.119 1.142  0.804  0.363  H15 KKI 42 
KKI H16 H16 H 0 1 N N N -6.656 -50.868 37.076 2.112  0.394  1.798  H16 KKI 43 
KKI H17 H17 H 0 1 N N N -2.680 -51.816 36.150 3.313  -0.897 -1.997 H17 KKI 44 
KKI H18 H18 H 0 1 N N N -3.058 -50.893 37.644 1.829  0.067  -1.806 H18 KKI 45 
KKI H19 H19 H 0 1 N N N -3.268 -49.943 34.753 1.196  -2.260 -2.209 H19 KKI 46 
KKI H20 H20 H 0 1 N N N -2.149 -49.352 36.029 2.266  -2.815 -0.895 H20 KKI 47 
KKI H21 H21 H 0 1 N N N -6.596 -54.482 39.249 3.789  3.883  -1.158 H21 KKI 48 
KKI H22 H22 H 0 1 N N N -1.375 -45.791 30.028 -6.383 3.287  1.614  H22 KKI 49 
KKI H23 H23 H 0 1 N N N -1.363 -45.691 37.439 -3.047 -3.496 0.580  H23 KKI 50 
# 
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 
KKI C21 C20 DOUB Y N 1  
KKI C21 C02 SING Y N 2  
KKI C20 C19 SING Y N 3  
KKI C02 C03 DOUB Y N 4  
KKI C19 C18 DOUB Y N 5  
KKI C03 C18 SING Y N 6  
KKI C18 C12 SING N N 7  
KKI N26 C14 TRIP N N 8  
KKI C12 C01 SING N N 9  
KKI C12 C15 SING N N 10 
KKI C01 C16 SING N N 11 
KKI C14 C13 SING N N 12 
KKI C15 N22 SING N N 13 
KKI C07 N23 SING N N 14 
KKI C07 C06 SING N N 15 
KKI N23 C04 SING N N 16 
KKI N23 C17 SING N N 17 
KKI C04 C05 SING N N 18 
KKI C16 C17 SING N N 19 
KKI C16 N22 SING N N 20 
KKI C13 C11 DOUB Y N 21 
KKI C13 C08 SING Y N 22 
KKI C17 O27 DOUB N N 23 
KKI N24 C06 SING N N 24 
KKI N24 C08 SING N N 25 
KKI N24 C05 SING N N 26 
KKI C11 C10 SING Y N 27 
KKI C08 N25 DOUB Y N 28 
KKI C10 C09 DOUB Y N 29 
KKI N25 C09 SING Y N 30 
KKI C10 H1  SING N N 31 
KKI C11 H2  SING N N 32 
KKI C12 H3  SING N N 33 
KKI C15 H4  SING N N 34 
KKI C15 H5  SING N N 35 
KKI C16 H6  SING N N 36 
KKI C19 H7  SING N N 37 
KKI C21 H8  SING N N 38 
KKI C01 H9  SING N N 39 
KKI C01 H10 SING N N 40 
KKI C02 H11 SING N N 41 
KKI C03 H12 SING N N 42 
KKI C04 H13 SING N N 43 
KKI C04 H14 SING N N 44 
KKI C05 H15 SING N N 45 
KKI C05 H16 SING N N 46 
KKI C06 H17 SING N N 47 
KKI C06 H18 SING N N 48 
KKI C07 H19 SING N N 49 
KKI C07 H20 SING N N 50 
KKI C09 H21 SING N N 51 
KKI C20 H22 SING N N 52 
KKI N22 H23 SING N N 53 
# 
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 
KKI InChI            InChI                1.06  "InChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1" 
KKI InChIKey         InChI                1.06  ZOCRTPMGIHWFKT-RTBURBONSA-N                                                                                                                       
KKI SMILES_CANONICAL CACTVS               3.385 "O=C([C@H]1C[C@H](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N"                                                                                             
KKI SMILES           CACTVS               3.385 "O=C([CH]1C[CH](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N"                                                                                               
KKI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H]2C[C@@H](NC2)C(=O)N3CCN(CC3)c4c(cccn4)C#N"                                                                                       
KKI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CC(NC2)C(=O)N3CCN(CC3)c4c(cccn4)C#N"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           KKI 
_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        "2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KKI "Create component"  2022-05-26 PDBE 
KKI "Modify descriptor" 2022-08-22 RCSB 
KKI "Initial release"   2022-09-21 RCSB 
# 
