data_8HR # _chem_comp.id 8HR _chem_comp.name "propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-11 _chem_comp.pdbx_modified_date 2018-08-03 _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 437.919 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HR _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 5XXG _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 8HR CAA C1 C 0 1 Y N N 19.014 -2.214 122.394 -2.185 0.591 -0.421 CAA 8HR 1 8HR CAB C2 C 0 1 Y N N 18.713 -2.150 121.045 -2.779 1.696 0.239 CAB 8HR 2 8HR CAC C3 C 0 1 Y N N 17.634 -1.431 120.578 -2.071 2.903 0.359 CAC 8HR 3 8HR CAD C4 C 0 1 Y N N 16.814 -0.756 121.496 -0.820 3.012 -0.159 CAD 8HR 4 8HR CAE C5 C 0 1 Y N N 17.114 -0.803 122.871 -0.218 1.925 -0.817 CAE 8HR 5 8HR CAF C6 C 0 1 Y N N 18.215 -1.545 123.300 -0.892 0.724 -0.955 CAF 8HR 6 8HR CAH C7 C 0 1 Y N N 20.866 -3.580 121.940 -4.072 -0.695 -0.039 CAH 8HR 7 8HR CAI C8 C 0 1 Y N N 20.621 -3.565 120.592 -4.716 0.362 0.623 CAI 8HR 8 8HR CAJ C9 C 0 1 Y N N 19.522 -2.837 120.176 -4.080 1.560 0.769 CAJ 8HR 9 8HR CAK C10 C 0 1 Y N N 21.932 -4.297 122.427 -4.776 -1.991 -0.192 CAK 8HR 10 8HR CAL C11 C 0 1 N N N 16.365 -0.140 123.851 1.145 2.068 -1.372 CAL 8HR 11 8HR CAO C12 C 0 1 N N N 17.060 2.054 122.892 1.770 -0.019 -0.257 CAO 8HR 12 8HR CAP C13 C 0 1 N N N 17.620 3.322 123.515 2.714 -0.058 0.951 CAP 8HR 13 8HR CAR C14 C 0 1 N N N 15.306 3.413 124.617 4.419 1.295 -0.339 CAR 8HR 14 8HR CAS C15 C 0 1 N N N 15.622 1.948 125.003 3.474 1.334 -1.546 CAS 8HR 15 8HR CAT C16 C 0 1 N N N 16.692 5.435 124.225 5.043 -0.793 0.777 CAT 8HR 16 8HR CAW C17 C 0 1 N N N 15.391 7.296 123.906 7.273 -1.638 0.698 CAW 8HR 17 8HR CAX C18 C 0 1 N N N 14.200 8.031 124.521 8.638 -1.276 0.109 CAX 8HR 18 8HR CAY C19 C 0 1 N N N 13.635 9.049 123.525 9.660 -2.347 0.493 CAY 8HR 19 8HR CAZ C20 C 0 1 Y N N 22.225 -4.140 123.776 -4.156 -3.050 -0.854 CAZ 8HR 20 8HR CBA C21 C 0 1 Y N N 23.278 -4.852 124.345 -4.816 -4.254 -0.993 CBA 8HR 21 8HR CBB C22 C 0 1 Y N N 24.035 -5.726 123.582 -6.090 -4.411 -0.477 CBB 8HR 22 8HR CBC C23 C 0 1 Y N N 23.732 -5.880 122.236 -6.710 -3.364 0.181 CBC 8HR 23 8HR CBD C24 C 0 1 Y N N 22.684 -5.175 121.651 -6.057 -2.157 0.331 CBD 8HR 24 8HR NAG N1 N 0 1 Y N N 20.078 -2.919 122.808 -2.858 -0.559 -0.535 NAG 8HR 25 8HR NAM N2 N 0 1 N N N 16.350 1.221 123.898 2.095 1.161 -1.069 NAM 8HR 26 8HR NAQ N3 N 0 1 N N N 16.530 4.105 124.128 4.094 0.115 0.474 NAQ 8HR 27 8HR OAN O1 O 0 1 N N N 15.810 -0.821 124.714 1.409 3.004 -2.102 OAN 8HR 28 8HR OAU O2 O 0 1 N N N 17.737 5.936 123.814 4.762 -1.764 1.450 OAU 8HR 29 8HR OAV O3 O 0 1 N N N 15.740 6.231 124.785 6.303 -0.622 0.334 OAV 8HR 30 8HR H1 H1 H 0 1 N N N 17.422 -1.387 119.520 -2.522 3.746 0.862 H1 8HR 31 8HR H2 H2 H 0 1 N N N 15.955 -0.202 121.148 -0.282 3.943 -0.065 H2 8HR 32 8HR H3 H3 H 0 1 N N N 18.445 -1.597 124.354 -0.427 -0.106 -1.465 H3 8HR 33 8HR H4 H4 H 0 1 N N N 21.252 -4.093 119.893 -5.714 0.228 1.013 H4 8HR 34 8HR CL1 CL1 CL 0 0 N N N 19.301 -2.809 119.168 -4.850 2.883 1.588 CL1 8HR 35 8HR H6 H6 H 0 1 N N N 16.355 2.329 122.094 1.901 -0.922 -0.854 H6 8HR 36 8HR H7 H7 H 0 1 N N N 17.888 1.470 122.464 0.738 0.047 0.088 H7 8HR 37 8HR H8 H8 H 0 1 N N N 18.356 3.054 124.288 2.461 0.748 1.640 H8 8HR 38 8HR H9 H9 H 0 1 N N N 18.109 3.926 122.736 2.620 -1.019 1.458 H9 8HR 39 8HR H10 H10 H 0 1 N N N 14.920 3.944 125.500 5.451 1.229 -0.683 H10 8HR 40 8HR H11 H11 H 0 1 N N N 14.545 3.421 123.823 4.289 2.199 0.256 H11 8HR 41 8HR H12 H12 H 0 1 N N N 14.678 1.424 125.212 3.568 2.295 -2.053 H12 8HR 42 8HR H13 H13 H 0 1 N N N 16.251 1.945 125.905 3.729 0.530 -2.236 H13 8HR 43 8HR H14 H14 H 0 1 N N N 15.115 6.894 122.920 6.953 -2.604 0.306 H14 8HR 44 8HR H15 H15 H 0 1 N N N 16.241 7.985 123.796 7.350 -1.695 1.784 H15 8HR 45 8HR H16 H16 H 0 1 N N N 14.527 8.556 125.431 8.561 -1.219 -0.977 H16 8HR 46 8HR H17 H17 H 0 1 N N N 13.417 7.302 124.779 8.958 -0.311 0.501 H17 8HR 47 8HR H18 H18 H 0 1 N N N 12.779 9.571 123.979 9.737 -2.404 1.579 H18 8HR 48 8HR H19 H19 H 0 1 N N N 14.415 9.780 123.266 9.340 -3.312 0.101 H19 8HR 49 8HR H20 H20 H 0 1 N N N 13.305 8.527 122.615 10.632 -2.089 0.073 H20 8HR 50 8HR H21 H21 H 0 1 N N N 21.637 -3.467 124.382 -3.162 -2.928 -1.257 H21 8HR 51 8HR H22 H22 H 0 1 N N N 23.507 -4.721 125.392 -4.338 -5.075 -1.506 H22 8HR 52 8HR H23 H23 H 0 1 N N N 24.849 -6.279 124.028 -6.603 -5.355 -0.589 H23 8HR 53 8HR H24 H24 H 0 1 N N N 24.319 -6.557 121.633 -7.705 -3.492 0.581 H24 8HR 54 8HR H25 H25 H 0 1 N N N 22.456 -5.308 120.604 -6.542 -1.340 0.845 H25 8HR 55 # 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 8HR CAJ CAI DOUB Y N 1 8HR CAJ CAB SING Y N 2 8HR CAC CAB SING Y N 3 8HR CAC CAD DOUB Y N 4 8HR CAI CAH SING Y N 5 8HR CAB CAA DOUB Y N 6 8HR CAD CAE SING Y N 7 8HR CBD CBC DOUB Y N 8 8HR CBD CAK SING Y N 9 8HR CAH CAK SING N N 10 8HR CAH NAG DOUB Y N 11 8HR CBC CBB SING Y N 12 8HR CAA NAG SING Y N 13 8HR CAA CAF SING Y N 14 8HR CAK CAZ DOUB Y N 15 8HR CAE CAF DOUB Y N 16 8HR CAE CAL SING N N 17 8HR CAO CAP SING N N 18 8HR CAO NAM SING N N 19 8HR CAP NAQ SING N N 20 8HR CAY CAX SING N N 21 8HR CBB CBA DOUB Y N 22 8HR CAZ CBA SING Y N 23 8HR OAU CAT DOUB N N 24 8HR CAL NAM SING N N 25 8HR CAL OAN DOUB N N 26 8HR NAM CAS SING N N 27 8HR CAW CAX SING N N 28 8HR CAW OAV SING N N 29 8HR NAQ CAT SING N N 30 8HR NAQ CAR SING N N 31 8HR CAT OAV SING N N 32 8HR CAR CAS SING N N 33 8HR CAC H1 SING N N 34 8HR CAD H2 SING N N 35 8HR CAF H3 SING N N 36 8HR CAI H4 SING N N 37 8HR CAJ CL1 SING N N 38 8HR CAO H6 SING N N 39 8HR CAO H7 SING N N 40 8HR CAP H8 SING N N 41 8HR CAP H9 SING N N 42 8HR CAR H10 SING N N 43 8HR CAR H11 SING N N 44 8HR CAS H12 SING N N 45 8HR CAS H13 SING N N 46 8HR CAW H14 SING N N 47 8HR CAW H15 SING N N 48 8HR CAX H16 SING N N 49 8HR CAX H17 SING N N 50 8HR CAY H18 SING N N 51 8HR CAY H19 SING N N 52 8HR CAY H20 SING N N 53 8HR CAZ H21 SING N N 54 8HR CBA H22 SING N N 55 8HR CBB H23 SING N N 56 8HR CBC H24 SING N N 57 8HR CBD H25 SING N N 58 # 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 8HR InChI InChI 1.03 "InChI=1S/C24H24ClN3O3/c1-2-14-31-24(30)28-12-10-27(11-13-28)23(29)18-8-9-19-20(25)16-21(26-22(19)15-18)17-6-4-3-5-7-17/h3-9,15-16H,2,10-14H2,1H3" 8HR InChIKey InChI 1.03 KSURKAFQFJOCBC-UHFFFAOYSA-N 8HR SMILES_CANONICAL CACTVS 3.385 "CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccccc4" 8HR SMILES CACTVS 3.385 "CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccccc4" 8HR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(c2)nc(cc3Cl)c4ccccc4" 8HR SMILES "OpenEye OEToolkits" 2.0.6 "CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(c2)nc(cc3Cl)c4ccccc4" # 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 8HR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-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 8HR "Create component" 2017-07-11 RCSB 8HR "Initial release" 2018-08-08 RCSB #