data_5QK # _chem_comp.id 5QK _chem_comp.name "~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 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 2015-11-10 _chem_comp.pdbx_modified_date 2016-02-19 _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 391.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QK _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 5EML _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 5QK CAU C1 C 0 1 N N N 22.728 -44.752 -10.742 -4.775 0.428 1.288 CAU 5QK 1 5QK CAV C2 C 0 1 N N N 23.120 -43.372 -10.237 -5.880 1.452 1.026 CAV 5QK 2 5QK CAW C3 C 0 1 Y N N 23.070 -43.337 -8.834 -7.083 0.769 0.428 CAW 5QK 3 5QK CBC C4 C 0 1 Y N N 23.798 -42.341 -8.164 -8.299 1.435 0.446 CBC 5QK 4 5QK CBB C5 C 0 1 Y N N 23.771 -42.282 -6.772 -9.425 0.846 -0.093 CBB 5QK 5 5QK CBA C6 C 0 1 Y N N 23.013 -43.198 -6.040 -9.340 -0.415 -0.654 CBA 5QK 6 5QK CAZ C7 C 0 1 Y N N 22.286 -44.197 -6.686 -8.130 -1.079 -0.671 CAZ 5QK 7 5QK CAX C8 C 0 1 Y N N 22.310 -44.273 -8.084 -6.999 -0.490 -0.128 CAX 5QK 8 5QK CAY C9 C 0 1 N N N 21.563 -45.292 -8.682 -5.704 -1.258 -0.162 CAY 5QK 9 5QK NAT N1 N 0 1 N N N 21.462 -45.233 -10.152 -4.567 -0.359 0.062 NAT 5QK 10 5QK CAS C10 C 0 1 N N N 21.177 -46.598 -10.669 -3.306 -1.110 0.126 CAS 5QK 11 5QK CAB C11 C 0 1 N N R 19.672 -46.866 -11.023 -2.133 -0.158 -0.111 CAB 5QK 12 5QK OAA O1 O 0 1 N N N 18.864 -46.029 -10.207 -2.229 0.399 -1.424 OAA 5QK 13 5QK CAC C12 C 0 1 N N N 19.246 -48.360 -10.868 -0.817 -0.927 0.022 CAC 5QK 14 5QK NAD N2 N 0 1 N N N 20.418 -49.234 -10.581 0.307 0.007 -0.087 NAD 5QK 15 5QK CAE C13 C 0 1 N N N 21.291 -49.700 -11.543 1.573 -0.449 0.002 CAE 5QK 16 5QK OAF O2 O 0 1 N N N 21.202 -49.498 -12.761 1.781 -1.632 0.171 OAF 5QK 17 5QK CAG C14 C 0 1 N N N 22.466 -50.553 -11.034 2.729 0.511 -0.110 CAG 5QK 18 5QK OAH O3 O 0 1 N N N 22.131 -51.205 -9.794 3.958 -0.208 0.014 OAH 5QK 19 5QK CAI C15 C 0 1 Y N N 23.253 -51.665 -9.196 5.105 0.515 -0.065 CAI 5QK 20 5QK CAJ C16 C 0 1 Y N N 23.353 -51.460 -7.813 6.357 -0.126 0.049 CAJ 5QK 21 5QK NAK N3 N 0 1 Y N N 22.376 -50.825 -7.122 6.441 -1.446 0.235 NAK 5QK 22 5QK CAL C17 C 0 1 Y N N 22.502 -50.613 -5.723 7.601 -2.047 0.342 CAL 5QK 23 5QK CAM C18 C 0 1 Y N N 23.640 -51.062 -5.043 8.801 -1.342 0.266 CAM 5QK 24 5QK CAN C19 C 0 1 Y N N 24.643 -51.719 -5.760 8.786 0.010 0.076 CAN 5QK 25 5QK CAO C20 C 0 1 Y N N 24.499 -51.917 -7.140 7.538 0.651 -0.037 CAO 5QK 26 5QK CAP C21 C 0 1 Y N N 25.499 -52.570 -7.868 7.444 2.038 -0.233 CAP 5QK 27 5QK CAQ C22 C 0 1 Y N N 25.380 -52.771 -9.247 6.219 2.624 -0.339 CAQ 5QK 28 5QK CAR C23 C 0 1 Y N N 24.252 -52.317 -9.922 5.054 1.866 -0.260 CAR 5QK 29 5QK H1 H1 H 0 1 N N N 22.613 -44.708 -11.835 -3.852 0.945 1.552 H1 5QK 30 5QK H2 H2 H 0 1 N N N 23.528 -45.462 -10.486 -5.074 -0.232 2.102 H2 5QK 31 5QK H3 H3 H 0 1 N N N 24.142 -43.140 -10.570 -6.163 1.928 1.964 H3 5QK 32 5QK H4 H4 H 0 1 N N N 22.423 -42.625 -10.644 -5.514 2.210 0.333 H4 5QK 33 5QK H5 H5 H 0 1 N N N 24.377 -41.623 -8.726 -8.365 2.420 0.883 H5 5QK 34 5QK H6 H6 H 0 1 N N N 24.340 -41.523 -6.256 -10.370 1.368 -0.076 H6 5QK 35 5QK H7 H7 H 0 1 N N N 22.990 -43.132 -4.962 -10.219 -0.879 -1.078 H7 5QK 36 5QK H8 H8 H 0 1 N N N 21.709 -44.907 -6.112 -8.065 -2.064 -1.110 H8 5QK 37 5QK H9 H9 H 0 1 N N N 20.543 -45.249 -8.271 -5.717 -2.022 0.616 H9 5QK 38 5QK H10 H10 H 0 1 N N N 22.026 -46.253 -8.413 -5.594 -1.737 -1.135 H10 5QK 39 5QK H12 H12 H 0 1 N N N 21.483 -47.325 -9.902 -3.207 -1.571 1.109 H12 5QK 40 5QK H13 H13 H 0 1 N N N 21.775 -46.751 -11.579 -3.306 -1.885 -0.640 H13 5QK 41 5QK H14 H14 H 0 1 N N N 19.529 -46.590 -12.078 -2.161 0.645 0.627 H14 5QK 42 5QK H15 H15 H 0 1 N N N 19.136 -45.125 -10.313 -2.210 -0.259 -2.132 H15 5QK 43 5QK H16 H16 H 0 1 N N N 18.527 -48.443 -10.040 -0.783 -1.425 0.991 H16 5QK 44 5QK H17 H17 H 0 1 N N N 18.770 -48.695 -11.802 -0.749 -1.671 -0.771 H17 5QK 45 5QK H18 H18 H 0 1 N N N 20.582 -49.500 -9.631 0.141 0.952 -0.222 H18 5QK 46 5QK H19 H19 H 0 1 N N N 22.709 -51.316 -11.788 2.695 1.008 -1.079 H19 5QK 47 5QK H20 H20 H 0 1 N N N 23.339 -49.904 -10.875 2.661 1.255 0.683 H20 5QK 48 5QK H21 H21 H 0 1 N N N 21.718 -50.104 -5.183 7.628 -3.116 0.492 H21 5QK 49 5QK H22 H22 H 0 1 N N N 23.741 -50.903 -3.980 9.741 -1.865 0.357 H22 5QK 50 5QK H23 H23 H 0 1 N N N 25.528 -52.074 -5.252 9.706 0.572 0.016 H23 5QK 51 5QK H24 H24 H 0 1 N N N 26.380 -52.926 -7.355 8.339 2.638 -0.300 H24 5QK 52 5QK H25 H25 H 0 1 N N N 26.165 -53.279 -9.788 6.150 3.691 -0.490 H25 5QK 53 5QK H26 H26 H 0 1 N N N 24.151 -52.466 -10.987 4.095 2.355 -0.347 H26 5QK 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 5QK OAF CAE DOUB N N 1 5QK CAE CAG SING N N 2 5QK CAE NAD SING N N 3 5QK CAG OAH SING N N 4 5QK CAB CAC SING N N 5 5QK CAB CAS SING N N 6 5QK CAB OAA SING N N 7 5QK CAC NAD SING N N 8 5QK CAU CAV SING N N 9 5QK CAU NAT SING N N 10 5QK CAS NAT SING N N 11 5QK CAV CAW SING N N 12 5QK NAT CAY SING N N 13 5QK CAR CAQ DOUB Y N 14 5QK CAR CAI SING Y N 15 5QK OAH CAI SING N N 16 5QK CAQ CAP SING Y N 17 5QK CAI CAJ DOUB Y N 18 5QK CAW CBC DOUB Y N 19 5QK CAW CAX SING Y N 20 5QK CAY CAX SING N N 21 5QK CBC CBB SING Y N 22 5QK CAX CAZ DOUB Y N 23 5QK CAP CAO DOUB Y N 24 5QK CAJ CAO SING Y N 25 5QK CAJ NAK SING Y N 26 5QK CAO CAN SING Y N 27 5QK NAK CAL DOUB Y N 28 5QK CBB CBA DOUB Y N 29 5QK CAZ CBA SING Y N 30 5QK CAN CAM DOUB Y N 31 5QK CAL CAM SING Y N 32 5QK CAU H1 SING N N 33 5QK CAU H2 SING N N 34 5QK CAV H3 SING N N 35 5QK CAV H4 SING N N 36 5QK CBC H5 SING N N 37 5QK CBB H6 SING N N 38 5QK CBA H7 SING N N 39 5QK CAZ H8 SING N N 40 5QK CAY H9 SING N N 41 5QK CAY H10 SING N N 42 5QK CAS H12 SING N N 43 5QK CAS H13 SING N N 44 5QK CAB H14 SING N N 45 5QK OAA H15 SING N N 46 5QK CAC H16 SING N N 47 5QK CAC H17 SING N N 48 5QK NAD H18 SING N N 49 5QK CAG H19 SING N N 50 5QK CAG H20 SING N N 51 5QK CAL H21 SING N N 52 5QK CAM H22 SING N N 53 5QK CAN H23 SING N N 54 5QK CAP H24 SING N N 55 5QK CAQ H25 SING N N 56 5QK CAR H26 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 5QK InChI InChI 1.03 "InChI=1S/C23H25N3O3/c27-20(15-26-12-10-17-5-1-2-6-19(17)14-26)13-25-22(28)16-29-21-9-3-7-18-8-4-11-24-23(18)21/h1-9,11,20,27H,10,12-16H2,(H,25,28)/t20-/m1/s1" 5QK InChIKey InChI 1.03 ZVCIZCPAJITPQB-HXUWFJFHSA-N 5QK SMILES_CANONICAL CACTVS 3.385 "O[C@H](CNC(=O)COc1cccc2cccnc12)CN3CCc4ccccc4C3" 5QK SMILES CACTVS 3.385 "O[CH](CNC(=O)COc1cccc2cccnc12)CN3CCc4ccccc4C3" 5QK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)CCN(C2)C[C@@H](CNC(=O)COc3cccc4c3nccc4)O" 5QK SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)CCN(C2)CC(CNC(=O)COc3cccc4c3nccc4)O" # 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 5QK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5QK "Create component" 2015-11-10 RCSB 5QK "Initial release" 2016-02-24 RCSB #