data_8NR
# 
_chem_comp.id                                    8NR 
_chem_comp.name                                  "ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H25 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-14 
_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                        367.442 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8NR 
_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        5XXD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
8NR CAA C1  C 0 1 Y N N N N N 17.749 -0.230 120.796 -2.406 2.176  1.414  CAA 8NR 1  
8NR CAB C2  C 0 1 Y N N N N N 16.940 0.501  121.653 -1.186 2.608  1.001  CAB 8NR 2  
8NR CAC C3  C 0 1 Y N N N N N 16.737 0.167  122.989 -0.527 1.981  -0.069 CAC 8NR 3  
8NR CAD C4  C 0 1 Y N N N N N 17.722 -0.678 123.491 -1.109 0.910  -0.725 CAD 8NR 4  
8NR CAE C5  C 0 1 Y N N N N N 18.604 -1.384 122.679 -2.370 0.449  -0.314 CAE 8NR 5  
8NR CAF C6  C 0 1 Y N N N N N 18.624 -1.163 121.307 -3.022 1.092  0.768  CAF 8NR 6  
8NR CAH C7  C 0 1 Y N N N N N 20.316 -2.911 122.452 -4.146 -1.029 -0.555 CAH 8NR 7  
8NR CAI C8  C 0 1 Y N N N N N 20.294 -2.803 121.064 -4.834 -0.445 0.502  CAI 8NR 8  
8NR CAJ C9  C 0 1 Y N N N N N 19.479 -1.862 120.460 -4.283 0.619  1.171  CAJ 8NR 9  
8NR CAK C10 C 0 1 N N N N N N 21.076 -3.915 122.963 -4.708 -2.194 -1.331 CAK 8NR 10 
8NR CAL C11 C 0 1 N N N N N N 22.364 -4.450 122.281 -5.826 -2.874 -0.542 CAL 8NR 11 
8NR CAM C12 C 0 1 N N N N N N 21.784 -4.899 120.930 -6.833 -1.804 -0.107 CAM 8NR 12 
8NR CAN C13 C 0 1 N N N N N N 21.236 -3.517 120.375 -6.180 -0.936 0.966  CAN 8NR 13 
8NR CAP C14 C 0 1 N N N N N N 16.157 0.870  124.038 0.801  2.470  -0.500 CAP 8NR 14 
8NR CAS C15 C 0 1 N N N N N N 17.234 2.988  123.399 3.173  2.089  -0.973 CAS 8NR 15 
8NR CAT C16 C 0 1 N N N N N N 16.776 4.291  122.783 4.159  1.603  0.097  CAT 8NR 16 
8NR CAV C17 C 0 1 N N N N N N 15.017 4.358  124.480 2.610  -0.320 0.650  CAV 8NR 17 
8NR CAW C18 C 0 1 N N N N N N 15.527 3.038  125.062 1.625  0.166  -0.420 CAW 8NR 18 
8NR CAX C19 C 0 1 N N N N N N 16.278 6.419  123.940 4.982  -0.701 0.177  CAX 8NR 19 
8NR CBA C20 C 0 1 N N N N N N 15.814 8.509  124.815 5.933  -2.889 0.216  CBA 8NR 20 
8NR CBB C21 C 0 1 N N N N N N 14.966 8.985  123.623 5.514  -4.339 0.471  CBB 8NR 21 
8NR NAG N1  N 0 1 Y N N N N N 19.441 -2.267 123.227 -2.962 -0.579 -0.924 NAG 8NR 22 
8NR NAR N2  N 0 1 N N N N N N 16.115 2.210  123.984 1.828  1.607  -0.626 NAR 8NR 23 
8NR NAU N3  N 0 1 N N N N N N 16.139 5.092  123.852 3.955  0.162  0.303  NAU 8NR 24 
8NR OAQ O1  O 0 1 N N N N N N 15.225 0.300  124.612 0.966  3.650  -0.740 OAQ 8NR 25 
8NR OAY O2  O 0 1 N N N N N N 17.202 6.963  123.333 6.089  -0.290 -0.110 OAY 8NR 26 
8NR OAZ O3  O 0 1 N N N N N N 15.654 7.090  124.947 4.782  -2.018 0.369  OAZ 8NR 27 
8NR H1  H1  H 0 1 N N N N N N 17.693 -0.068 119.730 -2.900 2.664  2.242  H1  8NR 28 
8NR H2  H2  H 0 1 N N N N N N 16.441 1.376  121.263 -0.718 3.443  1.502  H2  8NR 29 
8NR H3  H3  H 0 1 N N N N N N 17.806 -0.791 124.562 -0.598 0.433  -1.548 H3  8NR 30 
8NR H4  H4  H 0 1 N N N N N N 19.505 -1.681 119.396 -4.808 1.084  1.991  H4  8NR 31 
8NR H5  H5  H 0 1 N N N N N N 20.405 -4.781 123.058 -5.105 -1.836 -2.280 H5  8NR 32 
8NR H6  H6  H 0 1 N N N N N N 21.384 -3.579 123.964 -3.914 -2.915 -1.522 H6  8NR 33 
8NR H7  H7  H 0 1 N N N N N N 22.801 -5.292 122.838 -6.323 -3.611 -1.173 H7  8NR 34 
8NR H8  H8  H 0 1 N N N N N N 23.119 -3.660 122.159 -5.407 -3.366 0.336  H8  8NR 35 
8NR H9  H9  H 0 1 N N N N N N 20.976 -5.634 121.059 -7.106 -1.187 -0.964 H9  8NR 36 
8NR H10 H10 H 0 1 N N N N N N 22.561 -5.320 120.275 -7.725 -2.282 0.299  H10 8NR 37 
8NR H11 H11 H 0 1 N N N N N N 22.109 -2.857 120.264 -6.055 -1.523 1.876  H11 8NR 38 
8NR H12 H12 H 0 1 N N N N N N 20.806 -3.727 119.384 -6.821 -0.080 1.177  H12 8NR 39 
8NR H13 H13 H 0 1 N N N N N N 17.716 2.380  122.619 3.174  3.179  -1.003 H13 8NR 40 
8NR H14 H14 H 0 1 N N N N N N 17.962 3.210  124.193 3.463  1.696  -1.947 H14 8NR 41 
8NR H15 H15 H 0 1 N N N N N N 17.639 4.835  122.371 5.180  1.784  -0.238 H15 8NR 42 
8NR H16 H16 H 0 1 N N N N N N 16.050 4.092  121.981 3.977  2.136  1.030  H16 8NR 43 
8NR H17 H17 H 0 1 N N N N N N 14.585 4.970  125.285 2.319  0.075  1.623  H17 8NR 44 
8NR H18 H18 H 0 1 N N N N N N 14.246 4.151  123.723 2.607  -1.410 0.682  H18 8NR 45 
8NR H19 H19 H 0 1 N N N N N N 14.690 2.495  125.525 1.806  -0.367 -1.353 H19 8NR 46 
8NR H20 H20 H 0 1 N N N N N N 16.294 3.246  125.823 0.603  -0.018 -0.086 H20 8NR 47 
8NR H21 H21 H 0 1 N N N N N N 16.873 8.748  124.637 6.703  -2.603 0.933  H21 8NR 48 
8NR H22 H22 H 0 1 N N N N N N 15.475 9.008  125.735 6.327  -2.797 -0.796 H22 8NR 49 
8NR H23 H23 H 0 1 N N N N N N 15.076 10.073 123.505 6.379  -4.992 0.356  H23 8NR 50 
8NR H24 H24 H 0 1 N N N N N N 15.307 8.481  122.706 5.121  -4.431 1.483  H24 8NR 51 
8NR H25 H25 H 0 1 N N N N N N 13.909 8.741  123.804 4.744  -4.625 -0.246 H25 8NR 52 
# 
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 
8NR CAN CAM SING N N 1  
8NR CAN CAI SING N N 2  
8NR CAJ CAI DOUB Y N 3  
8NR CAJ CAF SING Y N 4  
8NR CAA CAF DOUB Y N 5  
8NR CAA CAB SING Y N 6  
8NR CAM CAL SING N N 7  
8NR CAI CAH SING Y N 8  
8NR CAF CAE SING Y N 9  
8NR CAB CAC DOUB Y N 10 
8NR CAL CAK SING N N 11 
8NR CAH CAK SING N N 12 
8NR CAH NAG DOUB Y N 13 
8NR CAE NAG SING Y N 14 
8NR CAE CAD DOUB Y N 15 
8NR CAT CAS SING N N 16 
8NR CAT NAU SING N N 17 
8NR CAC CAD SING Y N 18 
8NR CAC CAP SING N N 19 
8NR OAY CAX DOUB N N 20 
8NR CAS NAR SING N N 21 
8NR CBB CBA SING N N 22 
8NR NAU CAX SING N N 23 
8NR NAU CAV SING N N 24 
8NR CAX OAZ SING N N 25 
8NR NAR CAP SING N N 26 
8NR NAR CAW SING N N 27 
8NR CAP OAQ DOUB N N 28 
8NR CAV CAW SING N N 29 
8NR CBA OAZ SING N N 30 
8NR CAA H1  SING N N 31 
8NR CAB H2  SING N N 32 
8NR CAD H3  SING N N 33 
8NR CAJ H4  SING N N 34 
8NR CAK H5  SING N N 35 
8NR CAK H6  SING N N 36 
8NR CAL H7  SING N N 37 
8NR CAL H8  SING N N 38 
8NR CAM H9  SING N N 39 
8NR CAM H10 SING N N 40 
8NR CAN H11 SING N N 41 
8NR CAN H12 SING N N 42 
8NR CAS H13 SING N N 43 
8NR CAS H14 SING N N 44 
8NR CAT H15 SING N N 45 
8NR CAT H16 SING N N 46 
8NR CAV H17 SING N N 47 
8NR CAV H18 SING N N 48 
8NR CAW H19 SING N N 49 
8NR CAW H20 SING N N 50 
8NR CBA H21 SING N N 51 
8NR CBA H22 SING N N 52 
8NR CBB H23 SING N N 53 
8NR CBB H24 SING N N 54 
8NR CBB H25 SING N N 55 
# 
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 
8NR InChI            InChI                1.03  "InChI=1S/C21H25N3O3/c1-2-27-21(26)24-11-9-23(10-12-24)20(25)17-8-7-16-13-15-5-3-4-6-18(15)22-19(16)14-17/h7-8,13-14H,2-6,9-12H2,1H3" 
8NR InChIKey         InChI                1.03  YMYFCDFYTNCCDJ-UHFFFAOYSA-N                                                                                                           
8NR SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4CCCCc4nc3c2"                                                                                         
8NR SMILES           CACTVS               3.385 "CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4CCCCc4nc3c2"                                                                                         
8NR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4c(nc3c2)CCCC4"                                                                                       
8NR SMILES           "OpenEye OEToolkits" 2.0.6 "CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4c(nc3c2)CCCC4"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           8NR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8NR "Create component" 2017-08-14 RCSB 
8NR "Initial release"  2018-08-29 RCSB 
8NR "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            8NR 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               CAJ 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
