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 2018-08-24 _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 # 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 8NR CAA C1 C 0 1 Y 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 16.940 0.501 121.653 -1.186 2.608 1.001 CAB 8NR 2 8NR CAC C3 C 0 1 Y 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 17.722 -0.678 123.491 -1.109 0.910 -0.725 CAD 8NR 4 8NR CAE C5 C 0 1 Y 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 18.624 -1.163 121.307 -3.022 1.092 0.768 CAF 8NR 6 8NR CAH C7 C 0 1 Y 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 20.294 -2.803 121.064 -4.834 -0.445 0.502 CAI 8NR 8 8NR CAJ C9 C 0 1 Y 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 21.076 -3.915 122.963 -4.708 -2.194 -1.331 CAK 8NR 10 8NR CAL C11 C 0 1 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 21.784 -4.899 120.930 -6.833 -1.804 -0.107 CAM 8NR 12 8NR CAN C13 C 0 1 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 16.157 0.870 124.038 0.801 2.470 -0.500 CAP 8NR 14 8NR CAS C15 C 0 1 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 16.776 4.291 122.783 4.159 1.603 0.097 CAT 8NR 16 8NR CAV C17 C 0 1 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 15.527 3.038 125.062 1.625 0.166 -0.420 CAW 8NR 18 8NR CAX C19 C 0 1 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 15.814 8.509 124.815 5.933 -2.889 0.216 CBA 8NR 20 8NR CBB C21 C 0 1 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 19.441 -2.267 123.227 -2.962 -0.579 -0.924 NAG 8NR 22 8NR NAR N2 N 0 1 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 16.139 5.092 123.852 3.955 0.162 0.303 NAU 8NR 24 8NR OAQ O1 O 0 1 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 17.202 6.963 123.333 6.089 -0.290 -0.110 OAY 8NR 26 8NR OAZ O3 O 0 1 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 17.693 -0.068 119.730 -2.900 2.664 2.242 H1 8NR 28 8NR H2 H2 H 0 1 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 17.806 -0.791 124.562 -0.598 0.433 -1.548 H3 8NR 30 8NR H4 H4 H 0 1 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 20.405 -4.781 123.058 -5.105 -1.836 -2.280 H5 8NR 32 8NR H6 H6 H 0 1 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 22.801 -5.292 122.838 -6.323 -3.611 -1.173 H7 8NR 34 8NR H8 H8 H 0 1 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 20.976 -5.634 121.059 -7.106 -1.187 -0.964 H9 8NR 36 8NR H10 H10 H 0 1 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 22.109 -2.857 120.264 -6.055 -1.523 1.876 H11 8NR 38 8NR H12 H12 H 0 1 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 17.716 2.380 122.619 3.174 3.179 -1.003 H13 8NR 40 8NR H14 H14 H 0 1 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 17.639 4.835 122.371 5.180 1.784 -0.238 H15 8NR 42 8NR H16 H16 H 0 1 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 14.585 4.970 125.285 2.319 0.075 1.623 H17 8NR 44 8NR H18 H18 H 0 1 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 14.690 2.495 125.525 1.806 -0.367 -1.353 H19 8NR 46 8NR H20 H20 H 0 1 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 16.873 8.748 124.637 6.703 -2.603 0.933 H21 8NR 48 8NR H22 H22 H 0 1 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 15.076 10.073 123.505 6.379 -4.992 0.356 H23 8NR 50 8NR H24 H24 H 0 1 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 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" # 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 8NR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "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 #