data_KBO
# 
_chem_comp.id                                    KBO 
_chem_comp.name                                  "2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H34 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-23 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        458.595 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KBO 
_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        7ZXS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
KBO C1  C1  C 0 1 N N N N N N 39.903 -95.651  -89.068 5.312  0.089  0.328  C1  KBO 1  
KBO C2  C2  C 0 1 N N N N N N 38.973 -94.497  -88.669 6.421  1.046  -0.026 C2  KBO 2  
KBO C3  C3  C 0 1 N N N N N N 38.116 -94.095  -89.856 5.820  2.353  -0.548 C3  KBO 3  
KBO C4  C4  C 0 1 N N N N N N 38.818 -93.930  -91.189 4.935  2.975  0.535  C4  KBO 4  
KBO C5  C5  C 0 1 N N N N N N 38.150 -94.932  -87.455 7.263  1.333  1.218  C5  KBO 5  
KBO C6  C6  C 0 1 N N N N N N 37.348 -93.834  -86.781 8.389  2.305  0.859  C6  KBO 6  
KBO C7  C7  C 0 1 Y N N N N N 40.093 -98.012  -89.634 3.470  -1.272 -0.316 C7  KBO 7  
KBO C8  C8  C 0 1 Y N N N N N 41.475 -98.236  -89.412 2.218  -1.218 -0.915 C8  KBO 8  
KBO C11 C9  C 0 1 N N N N N N 45.618 -100.570 -90.483 -2.385 -1.434 -0.903 C11 KBO 9  
KBO C12 C10 C 0 1 N N N N N N 46.568 -100.610 -91.685 -3.309 -0.658 0.039  C12 KBO 10 
KBO C15 C11 C 0 1 N N N N N N 47.907 -99.280  -93.204 -3.795 1.544  0.922  C15 KBO 11 
KBO C16 C12 C 0 1 Y N N N N N 49.258 -99.129  -92.611 -5.153 1.603  0.271  C16 KBO 12 
KBO C17 C13 C 0 1 Y N N N N N 49.604 -97.898  -92.064 -5.521 2.702  -0.444 C17 KBO 13 
KBO C18 C14 C 0 1 Y N N N N N 50.856 -97.702  -91.497 -6.772 2.777  -1.053 C18 KBO 14 
KBO C19 C15 C 0 1 Y N N N N N 51.771 -98.746  -91.465 -7.662 1.752  -0.949 C19 KBO 15 
KBO C21 C16 C 0 1 Y N N N N N 52.352 -101.019 -91.967 -8.206 -0.480 -0.093 C21 KBO 16 
KBO C23 C17 C 0 1 Y N N N N N 50.749 -102.416 -93.070 -6.533 -1.582 1.208  C23 KBO 17 
KBO C24 C18 C 0 1 Y N N N N N 50.178 -100.184 -92.577 -6.043 0.522  0.396  C24 KBO 18 
KBO C27 C19 C 0 1 Y N N N N N 39.370 -99.068  -90.224 3.764  -2.293 0.579  C27 KBO 19 
KBO O1  O1  O 0 1 N N N N N N 41.106 -95.440  -89.059 5.206  -0.323 1.463  O1  KBO 20 
KBO C   C20 C 0 1 N N N N N N 39.840 -93.343  -88.260 7.292  0.434  -1.092 C   KBO 21 
KBO O   O2  O 0 1 N N N N N N 40.669 -93.524  -87.394 7.039  -0.667 -1.520 O   KBO 22 
KBO N   N1  N 0 1 N N N N N N 39.391 -96.849  -89.388 4.435  -0.305 -0.617 N   KBO 23 
KBO C26 C21 C 0 1 Y N N N N N 39.978 -100.278 -90.575 2.811  -3.250 0.870  C26 KBO 24 
KBO C25 C22 C 0 1 Y N N N N N 41.334 -100.467 -90.348 1.566  -3.192 0.271  C25 KBO 25 
KBO C9  C23 C 0 1 Y N N N N N 42.084 -99.451  -89.768 1.268  -2.174 -0.616 C9  KBO 26 
KBO C10 C24 C 0 1 N N N N N N 43.560 -99.699  -89.531 -0.090 -2.115 -1.266 C10 KBO 27 
KBO N1  N2  N 0 1 N N N N N N 44.368 -99.827  -90.774 -0.999 -1.320 -0.430 N1  KBO 28 
KBO C14 C25 C 0 1 N N N N N N 44.694 -98.483  -91.327 -0.576 0.087  -0.383 C14 KBO 29 
KBO C13 C26 C 0 1 N N N N N N 45.618 -98.597  -92.553 -1.499 0.863  0.559  C13 KBO 30 
KBO N2  N3  N 0 1 N N N N N N 46.883 -99.244  -92.138 -2.886 0.749  0.086  N2  KBO 31 
KBO N3  N4  N 0 1 Y N N N N N 49.877 -101.401 -93.093 -5.707 -0.571 1.088  N3  KBO 32 
KBO C22 C27 C 0 1 Y N N N N N 52.007 -102.249 -92.506 -7.797 -1.569 0.622  C22 KBO 33 
KBO C20 C28 C 0 1 Y N N N N N 51.431 -99.981  -92.003 -7.317 0.604  -0.220 C20 KBO 34 
KBO H1  H1  H 0 1 N N N N N N 37.640 -93.134  -89.611 6.622  3.045  -0.803 H1  KBO 35 
KBO H2  H2  H 0 1 N N N N N N 37.342 -94.866  -89.982 5.220  2.148  -1.434 H2  KBO 36 
KBO H3  H3  H 0 1 N N N N N N 38.085 -93.639  -91.956 4.133  2.283  0.791  H3  KBO 37 
KBO H4  H4  H 0 1 N N N N N N 39.588 -93.149  -91.103 5.535  3.180  1.421  H4  KBO 38 
KBO H5  H5  H 0 1 N N N N N N 39.290 -94.881  -91.475 4.507  3.906  0.163  H5  KBO 39 
KBO H6  H6  H 0 1 N N N N N N 37.447 -95.712  -87.784 6.633  1.776  1.989  H6  KBO 40 
KBO H7  H7  H 0 1 N N N N N N 38.842 -95.352  -86.710 7.692  0.403  1.590  H7  KBO 41 
KBO H8  H8  H 0 1 N N N N N N 36.798 -94.253  -85.926 7.961  3.236  0.488  H8  KBO 42 
KBO H9  H9  H 0 1 N N N N N N 38.030 -93.047  -86.427 8.989  2.510  1.746  H9  KBO 43 
KBO H10 H10 H 0 1 N N N N N N 36.635 -93.406  -87.501 9.019  1.862  0.088  H10 KBO 44 
KBO H11 H11 H 0 1 N N N N N N 42.072 -97.457  -88.960 1.988  -0.428 -1.615 H11 KBO 45 
KBO H12 H12 H 0 1 N N N N N N 45.359 -101.602 -90.203 -2.679 -2.484 -0.917 H12 KBO 46 
KBO H13 H13 H 0 1 N N N N N N 46.132 -100.081 -89.643 -2.462 -1.022 -1.909 H13 KBO 47 
KBO H14 H14 H 0 1 N N N N N N 46.089 -101.163 -92.507 -4.334 -0.717 -0.327 H14 KBO 48 
KBO H15 H15 H 0 1 N N N N N N 47.499 -101.119 -91.394 -3.254 -1.088 1.039  H15 KBO 49 
KBO H16 H16 H 0 1 N N N N N N 47.725 -98.458  -93.912 -3.399 2.554  1.029  H16 KBO 50 
KBO H17 H17 H 0 1 N N N N N N 47.847 -100.241 -93.735 -3.883 1.082  1.905  H17 KBO 51 
KBO H18 H18 H 0 1 N N N N N N 48.892 -97.086  -92.080 -4.832 3.528  -0.540 H18 KBO 52 
KBO H19 H19 H 0 1 N N N N N N 51.118 -96.740  -91.082 -7.039 3.661  -1.614 H19 KBO 53 
KBO H20 H20 H 0 1 N N N N N N 52.745 -98.598  -91.023 -8.629 1.823  -1.425 H20 KBO 54 
KBO H21 H21 H 0 1 N N N N N N 53.326 -100.870 -91.524 -9.184 -0.451 -0.550 H21 KBO 55 
KBO H22 H22 H 0 1 N N N N N N 50.473 -103.371 -93.493 -6.223 -2.450 1.771  H22 KBO 56 
KBO H23 H23 H 0 1 N N N N N N 38.314 -98.939  -90.411 4.736  -2.338 1.047  H23 KBO 57 
KBO H24 H24 H 0 1 N N N N N N 39.728 -92.375  -88.726 8.143  0.979  -1.473 H24 KBO 58 
KBO H25 H25 H 0 1 N N N N N N 38.395 -96.906  -89.456 4.472  0.083  -1.505 H25 KBO 59 
KBO H26 H26 H 0 1 N N N N N N 39.391 -101.066 -91.023 3.040  -4.046 1.563  H26 KBO 60 
KBO H27 H27 H 0 1 N N N N N N 41.805 -101.400 -90.621 0.823  -3.942 0.501  H27 KBO 61 
KBO H28 H28 H 0 1 N N N N N N 43.664 -100.630 -88.955 -0.002 -1.653 -2.249 H28 KBO 62 
KBO H29 H29 H 0 1 N N N N N N 43.961 -98.859  -88.945 -0.485 -3.125 -1.373 H29 KBO 63 
KBO H31 H31 H 0 1 N N N N N N 45.198 -97.888  -90.551 0.449  0.146  -0.018 H31 KBO 64 
KBO H32 H32 H 0 1 N N N N N N 43.762 -97.982  -91.625 -0.631 0.517  -1.383 H32 KBO 65 
KBO H33 H33 H 0 1 N N N N N N 45.829 -97.594  -92.951 -1.423 0.451  1.565  H33 KBO 66 
KBO H34 H34 H 0 1 N N N N N N 45.129 -99.204  -93.329 -1.205 1.913  0.573  H34 KBO 67 
KBO H36 H36 H 0 1 N N N N N N 52.710 -103.069 -92.487 -8.454 -2.420 0.735  H36 KBO 68 
# 
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 
KBO C15 C16 SING N N 1  
KBO C15 N2  SING N N 2  
KBO N3  C23 DOUB Y N 3  
KBO N3  C24 SING Y N 4  
KBO C23 C22 SING Y N 5  
KBO C16 C24 DOUB Y N 6  
KBO C16 C17 SING Y N 7  
KBO C24 C20 SING Y N 8  
KBO C13 N2  SING N N 9  
KBO C13 C14 SING N N 10 
KBO C22 C21 DOUB Y N 11 
KBO N2  C12 SING N N 12 
KBO C17 C18 DOUB Y N 13 
KBO C20 C21 SING Y N 14 
KBO C20 C19 DOUB Y N 15 
KBO C12 C11 SING N N 16 
KBO C18 C19 SING Y N 17 
KBO C14 N1  SING N N 18 
KBO C4  C3  SING N N 19 
KBO N1  C11 SING N N 20 
KBO N1  C10 SING N N 21 
KBO C26 C25 DOUB Y N 22 
KBO C26 C27 SING Y N 23 
KBO C25 C9  SING Y N 24 
KBO C27 C7  DOUB Y N 25 
KBO C3  C2  SING N N 26 
KBO C9  C10 SING N N 27 
KBO C9  C8  DOUB Y N 28 
KBO C7  C8  SING Y N 29 
KBO C7  N   SING N N 30 
KBO N   C1  SING N N 31 
KBO C1  O1  DOUB N N 32 
KBO C1  C2  SING N N 33 
KBO C2  C   SING N N 34 
KBO C2  C5  SING N N 35 
KBO C   O   DOUB N N 36 
KBO C5  C6  SING N N 37 
KBO C3  H1  SING N N 38 
KBO C3  H2  SING N N 39 
KBO C4  H3  SING N N 40 
KBO C4  H4  SING N N 41 
KBO C4  H5  SING N N 42 
KBO C5  H6  SING N N 43 
KBO C5  H7  SING N N 44 
KBO C6  H8  SING N N 45 
KBO C6  H9  SING N N 46 
KBO C6  H10 SING N N 47 
KBO C8  H11 SING N N 48 
KBO C11 H12 SING N N 49 
KBO C11 H13 SING N N 50 
KBO C12 H14 SING N N 51 
KBO C12 H15 SING N N 52 
KBO C15 H16 SING N N 53 
KBO C15 H17 SING N N 54 
KBO C17 H18 SING N N 55 
KBO C18 H19 SING N N 56 
KBO C19 H20 SING N N 57 
KBO C21 H21 SING N N 58 
KBO C23 H22 SING N N 59 
KBO C27 H23 SING N N 60 
KBO C   H24 SING N N 61 
KBO N   H25 SING N N 62 
KBO C26 H26 SING N N 63 
KBO C25 H27 SING N N 64 
KBO C10 H28 SING N N 65 
KBO C10 H29 SING N N 66 
KBO C14 H31 SING N N 67 
KBO C14 H32 SING N N 68 
KBO C13 H33 SING N N 69 
KBO C13 H34 SING N N 70 
KBO C22 H36 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 
KBO InChI            InChI                1.06  "InChI=1S/C28H34N4O2/c1-3-28(4-2,21-33)27(34)30-25-12-5-8-22(18-25)19-31-14-16-32(17-15-31)20-24-10-6-9-23-11-7-13-29-26(23)24/h5-13,18,21H,3-4,14-17,19-20H2,1-2H3,(H,30,34)" 
KBO InChIKey         InChI                1.06  HUVCJXYEGHNBRX-UHFFFAOYSA-N                                                                                                                                                    
KBO SMILES_CANONICAL CACTVS               3.385 "CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1"                                                                                                                       
KBO SMILES           CACTVS               3.385 "CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1"                                                                                                                       
KBO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3nccc4"                                                                                                                       
KBO SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3nccc4"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           KBO 
_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-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KBO "Create component"  2022-05-23 PDBE 
KBO "Modify descriptor" 2022-08-22 RCSB 
KBO "Initial release"   2022-09-28 RCSB 
KBO "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            KBO 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
