data_DU5 # _chem_comp.id DU5 _chem_comp.name "~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-30 _chem_comp.pdbx_modified_date 2019-07-05 _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 374.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DU5 _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 6FM4 _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 DU5 CAJ C1 C 0 1 Y N N -49.553 20.765 25.069 7.751 0.447 -1.010 CAJ DU5 1 DU5 CAE C2 C 0 1 Y N N -49.369 20.957 23.709 7.668 -0.619 -1.856 CAE DU5 2 DU5 CAF C3 C 0 1 Y N N -48.165 20.583 23.122 6.486 -1.343 -1.983 CAF DU5 3 DU5 CAK C4 C 0 1 Y N N -47.138 20.030 23.884 5.377 -1.009 -1.264 CAK DU5 4 DU5 CAZ C5 C 0 1 Y N N -47.315 19.840 25.248 5.426 0.079 -0.384 CAZ DU5 5 DU5 CAY C6 C 0 1 Y N N -48.529 20.212 25.830 6.630 0.817 -0.256 CAY DU5 6 DU5 CAL C7 C 0 1 Y N N -48.720 20.033 27.188 6.654 1.905 0.640 CAL DU5 7 DU5 CAG C8 C 0 1 Y N N -47.694 19.481 27.941 5.526 2.205 1.338 CAG DU5 8 DU5 NAT N1 N 0 1 Y N N -46.482 19.118 27.339 4.406 1.506 1.200 NAT DU5 9 DU5 CAX C9 C 0 1 Y N N -46.294 19.283 26.025 4.309 0.472 0.387 CAX DU5 10 DU5 NBB N2 N 0 1 N N N -45.108 18.913 25.502 3.116 -0.224 0.287 NBB DU5 11 DU5 CAS C10 C 0 1 N N N -43.977 18.720 26.463 2.039 0.644 -0.208 CAS DU5 12 DU5 CAQ C11 C 0 1 N N N -42.831 17.839 25.964 0.761 -0.180 -0.379 CAQ DU5 13 DU5 CAR C12 C 0 1 N N N -44.973 18.789 24.045 2.750 -0.828 1.576 CAR DU5 14 DU5 CAP C13 C 0 1 N N N -43.865 17.790 23.734 1.472 -1.653 1.405 CAP DU5 15 DU5 NBA N3 N 0 1 N N N -42.714 18.108 24.545 0.395 -0.784 0.909 NBA DU5 16 DU5 CAO C14 C 0 1 N N N -41.903 16.939 24.231 -0.870 -1.523 0.804 CAO DU5 17 DU5 CAM C15 C 0 1 N N N -40.476 17.378 23.973 -2.012 -0.542 0.529 CAM DU5 18 DU5 CAN C16 C 0 1 N N N -39.928 16.153 23.222 -3.330 -1.312 0.419 CAN DU5 19 DU5 NAU N4 N 0 1 N N N -38.706 15.595 23.850 -4.423 -0.373 0.155 NAU DU5 20 DU5 CAV C17 C 0 1 N N N -37.976 14.622 23.245 -5.684 -0.828 0.019 CAV DU5 21 DU5 OAA O1 O 0 1 N N N -38.239 14.165 22.129 -5.915 -2.017 0.116 OAA DU5 22 DU5 CAW C18 C 0 1 Y N N -36.818 14.195 23.903 -6.787 0.120 -0.247 CAW DU5 23 DU5 CAH C19 C 0 1 Y N N -36.153 13.082 23.421 -6.525 1.486 -0.364 CAH DU5 24 DU5 CAC C20 C 0 1 Y N N -34.988 12.639 24.029 -7.559 2.365 -0.613 CAC DU5 25 DU5 CAB C21 C 0 1 Y N N -34.476 13.324 25.125 -8.854 1.895 -0.746 CAB DU5 26 DU5 CAD C22 C 0 1 Y N N -35.125 14.443 25.608 -9.120 0.542 -0.631 CAD DU5 27 DU5 CAI C23 C 0 1 Y N N -36.296 14.878 25.000 -8.095 -0.348 -0.388 CAI DU5 28 DU5 H1 H1 H 0 1 N N N -50.487 21.043 25.535 8.675 0.998 -0.918 H1 DU5 29 DU5 H2 H2 H 0 1 N N N -50.154 21.394 23.110 8.532 -0.905 -2.438 H2 DU5 30 DU5 H3 H3 H 0 1 N N N -48.024 20.723 22.060 6.447 -2.182 -2.661 H3 DU5 31 DU5 H4 H4 H 0 1 N N N -46.206 19.750 23.415 4.466 -1.580 -1.372 H4 DU5 32 DU5 H5 H5 H 0 1 N N N -49.652 20.318 27.654 7.553 2.489 0.770 H5 DU5 33 DU5 H6 H6 H 0 1 N N N -47.831 19.330 29.002 5.542 3.038 2.026 H6 DU5 34 DU5 H7 H7 H 0 1 N N N -43.563 19.711 26.702 1.861 1.447 0.507 H7 DU5 35 DU5 H8 H8 H 0 1 N N N -44.383 18.262 27.377 2.329 1.070 -1.169 H8 DU5 36 DU5 H9 H9 H 0 1 N N N -43.062 16.777 26.135 -0.047 0.468 -0.719 H9 DU5 37 DU5 H10 H10 H 0 1 N N N -41.895 18.098 26.481 0.931 -0.966 -1.115 H10 DU5 38 DU5 H11 H11 H 0 1 N N N -44.719 19.768 23.613 3.558 -1.477 1.916 H11 DU5 39 DU5 H12 H12 H 0 1 N N N -45.921 18.434 23.615 2.581 -0.042 2.312 H12 DU5 40 DU5 H13 H13 H 0 1 N N N -44.210 16.771 23.964 1.650 -2.456 0.690 H13 DU5 41 DU5 H14 H14 H 0 1 N N N -43.597 17.854 22.669 1.183 -2.078 2.366 H14 DU5 42 DU5 H16 H16 H 0 1 N N N -42.303 16.443 23.334 -0.804 -2.242 -0.012 H16 DU5 43 DU5 H17 H17 H 0 1 N N N -41.925 16.238 25.078 -1.062 -2.051 1.738 H17 DU5 44 DU5 H18 H18 H 0 1 N N N -39.931 17.554 24.912 -2.078 0.177 1.345 H18 DU5 45 DU5 H19 H19 H 0 1 N N N -40.438 18.284 23.351 -1.820 -0.015 -0.406 H19 DU5 46 DU5 H20 H20 H 0 1 N N N -39.689 16.451 22.190 -3.264 -2.031 -0.398 H20 DU5 47 DU5 H21 H21 H 0 1 N N N -40.704 15.373 23.208 -3.521 -1.839 1.353 H21 DU5 48 DU5 H22 H22 H 0 1 N N N -38.412 15.943 24.740 -4.239 0.576 0.078 H22 DU5 49 DU5 H23 H23 H 0 1 N N N -36.544 12.554 22.564 -5.515 1.854 -0.259 H23 DU5 50 DU5 H24 H24 H 0 1 N N N -34.480 11.764 23.652 -7.358 3.422 -0.703 H24 DU5 51 DU5 H25 H25 H 0 1 N N N -33.569 12.980 25.600 -9.659 2.587 -0.940 H25 DU5 52 DU5 H26 H26 H 0 1 N N N -34.724 14.978 26.456 -10.133 0.182 -0.735 H26 DU5 53 DU5 H27 H27 H 0 1 N N N -36.805 15.751 25.380 -8.304 -1.405 -0.303 H27 DU5 54 # # 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 DU5 OAA CAV DOUB N N 1 DU5 CAF CAE DOUB Y N 2 DU5 CAF CAK SING Y N 3 DU5 CAN NAU SING N N 4 DU5 CAN CAM SING N N 5 DU5 CAV NAU SING N N 6 DU5 CAV CAW SING N N 7 DU5 CAH CAW DOUB Y N 8 DU5 CAH CAC SING Y N 9 DU5 CAE CAJ SING Y N 10 DU5 CAP CAR SING N N 11 DU5 CAP NBA SING N N 12 DU5 CAK CAZ DOUB Y N 13 DU5 CAW CAI SING Y N 14 DU5 CAM CAO SING N N 15 DU5 CAC CAB DOUB Y N 16 DU5 CAR NBB SING N N 17 DU5 CAO NBA SING N N 18 DU5 NBA CAQ SING N N 19 DU5 CAI CAD DOUB Y N 20 DU5 CAJ CAY DOUB Y N 21 DU5 CAB CAD SING Y N 22 DU5 CAZ CAY SING Y N 23 DU5 CAZ CAX SING Y N 24 DU5 NBB CAX SING N N 25 DU5 NBB CAS SING N N 26 DU5 CAY CAL SING Y N 27 DU5 CAQ CAS SING N N 28 DU5 CAX NAT DOUB Y N 29 DU5 CAL CAG DOUB Y N 30 DU5 NAT CAG SING Y N 31 DU5 CAJ H1 SING N N 32 DU5 CAE H2 SING N N 33 DU5 CAF H3 SING N N 34 DU5 CAK H4 SING N N 35 DU5 CAL H5 SING N N 36 DU5 CAG H6 SING N N 37 DU5 CAS H7 SING N N 38 DU5 CAS H8 SING N N 39 DU5 CAQ H9 SING N N 40 DU5 CAQ H10 SING N N 41 DU5 CAR H11 SING N N 42 DU5 CAR H12 SING N N 43 DU5 CAP H13 SING N N 44 DU5 CAP H14 SING N N 45 DU5 CAO H16 SING N N 46 DU5 CAO H17 SING N N 47 DU5 CAM H18 SING N N 48 DU5 CAM H19 SING N N 49 DU5 CAN H20 SING N N 50 DU5 CAN H21 SING N N 51 DU5 NAU H22 SING N N 52 DU5 CAH H23 SING N N 53 DU5 CAC H24 SING N N 54 DU5 CAB H25 SING N N 55 DU5 CAD H26 SING N N 56 DU5 CAI H27 SING N N 57 # # 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 DU5 InChI InChI 1.03 "InChI=1S/C23H26N4O/c28-23(20-8-2-1-3-9-20)25-12-6-14-26-15-17-27(18-16-26)22-21-10-5-4-7-19(21)11-13-24-22/h1-5,7-11,13H,6,12,14-18H2,(H,25,28)" DU5 InChIKey InChI 1.03 FJTUELRAUXXLBI-UHFFFAOYSA-N DU5 SMILES_CANONICAL CACTVS 3.385 "O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4ccccc4" DU5 SMILES CACTVS 3.385 "O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4ccccc4" DU5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4ccn3" DU5 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4ccn3" # _pdbx_chem_comp_identifier.comp_id DU5 _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 "~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DU5 "Create component" 2018-01-30 RCSB DU5 "Initial release" 2019-07-10 RCSB ##