data_5P4 # _chem_comp.id 5P4 _chem_comp.name "propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-03 _chem_comp.pdbx_modified_date 2016-11-11 _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 356.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5P4 _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 5EK9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5P4 O3 O1 O 0 1 N N N 1.534 23.205 48.728 1.925 -1.571 1.157 O3 5P4 1 5P4 C4 C1 C 0 1 N N R 2.605 21.118 51.511 -0.635 -1.635 0.314 C4 5P4 2 5P4 C5 C2 C 0 1 N N N 1.822 19.989 52.164 -1.887 -2.354 -0.190 C5 5P4 3 5P4 C6 C3 C 0 1 N N S 2.674 19.083 53.061 -3.115 -1.765 0.516 C6 5P4 4 5P4 N1 N1 N 0 1 N N N 3.929 19.738 53.504 -3.221 -0.352 0.128 N1 5P4 5 5P4 C7 C4 C 0 1 N N N 1.879 18.559 54.230 -4.373 -2.519 0.081 C7 5P4 6 5P4 C8 C5 C 0 1 N N N 5.003 18.897 53.727 -4.412 0.174 -0.220 C8 5P4 7 5P4 C9 C6 C 0 1 N N N 6.332 19.481 54.089 -4.467 1.450 -1.021 C9 5P4 8 5P4 C10 C7 C 0 1 Y N N 3.960 21.168 53.610 -2.064 0.439 0.125 C10 5P4 9 5P4 C11 C8 C 0 1 Y N N 4.567 21.838 54.674 -2.193 1.821 0.036 C11 5P4 10 5P4 C12 C9 C 0 1 Y N N 4.482 23.221 54.757 -1.074 2.624 0.027 C12 5P4 11 5P4 C13 C10 C 0 1 Y N N 3.789 23.960 53.787 0.194 2.045 0.109 C13 5P4 12 5P4 C14 C11 C 0 1 Y N N 3.218 23.285 52.713 0.319 0.658 0.200 C14 5P4 13 5P4 C15 C12 C 0 1 Y N N 3.291 21.895 52.610 -0.807 -0.142 0.210 C15 5P4 14 5P4 C3 C13 C 0 1 N N N 2.257 22.659 49.532 1.760 -1.976 0.023 C3 5P4 15 5P4 O O2 O 0 1 N N N 3.605 22.703 49.489 2.818 -2.354 -0.718 O 5P4 16 5P4 C1 C14 C 0 1 N N N 4.206 23.676 48.566 4.127 -2.251 -0.098 C1 5P4 17 5P4 C2 C15 C 0 1 N N N 5.587 23.920 49.057 4.457 -3.561 0.620 C2 5P4 18 5P4 C C16 C 0 1 N N N 4.181 23.055 47.189 5.181 -1.980 -1.174 C 5P4 19 5P4 N N2 N 0 1 N N N 1.823 21.939 50.589 0.516 -2.047 -0.492 N 5P4 20 5P4 O1 O3 O 0 1 N N N 4.878 17.687 53.625 -5.440 -0.378 0.111 O1 5P4 21 5P4 C16 C17 C 0 1 Y N N 3.637 25.428 53.906 1.400 2.898 0.098 C16 5P4 22 5P4 O2 O4 O 0 1 Y N N 4.311 26.048 54.931 2.674 2.467 0.170 O2 5P4 23 5P4 C19 C18 C 0 1 Y N N 4.064 27.405 54.791 3.505 3.522 0.133 C19 5P4 24 5P4 C18 C19 C 0 1 Y N N 3.278 27.629 53.745 2.771 4.647 0.037 C18 5P4 25 5P4 C17 C20 C 0 1 Y N N 2.992 26.351 53.157 1.417 4.255 0.007 C17 5P4 26 5P4 H1 H1 H 0 1 N N N 3.402 20.642 50.922 -0.460 -1.906 1.355 H1 5P4 27 5P4 H2 H2 H 0 1 N N N 1.022 20.431 52.777 -1.981 -2.212 -1.266 H2 5P4 28 5P4 H3 H3 H 0 1 N N N 1.377 19.371 51.370 -1.811 -3.418 0.034 H3 5P4 29 5P4 H4 H4 H 0 1 N N N 2.958 18.213 52.451 -2.992 -1.843 1.597 H4 5P4 30 5P4 H5 H5 H 0 1 N N N 2.519 17.915 54.850 -4.208 -3.591 0.183 H5 5P4 31 5P4 H6 H6 H 0 1 N N N 1.514 19.403 54.833 -5.212 -2.219 0.710 H6 5P4 32 5P4 H7 H7 H 0 1 N N N 1.023 17.977 53.859 -4.597 -2.283 -0.959 H7 5P4 33 5P4 H8 H8 H 0 1 N N N 7.065 18.672 54.222 -3.459 1.729 -1.328 H8 5P4 34 5P4 H9 H9 H 0 1 N N N 6.669 20.152 53.285 -5.087 1.298 -1.904 H9 5P4 35 5P4 H10 H10 H 0 1 N N N 6.240 20.049 55.026 -4.894 2.245 -0.409 H10 5P4 36 5P4 H11 H11 H 0 1 N N N 5.101 21.282 55.430 -3.175 2.267 -0.028 H11 5P4 37 5P4 H12 H12 H 0 1 N N N 4.956 23.735 55.580 -1.176 3.697 -0.043 H12 5P4 38 5P4 H13 H13 H 0 1 N N N 2.709 23.847 51.944 1.300 0.209 0.264 H13 5P4 39 5P4 H14 H14 H 0 1 N N N 3.630 24.613 48.565 4.125 -1.432 0.622 H14 5P4 40 5P4 H15 H15 H 0 1 N N N 5.546 24.371 50.059 4.459 -4.379 -0.100 H15 5P4 41 5P4 H16 H16 H 0 1 N N N 6.132 22.966 49.106 5.439 -3.484 1.085 H16 5P4 42 5P4 H17 H17 H 0 1 N N N 6.105 24.603 48.368 3.706 -3.754 1.387 H17 5P4 43 5P4 H18 H18 H 0 1 N N N 3.138 22.897 46.876 5.183 -2.799 -1.894 H18 5P4 44 5P4 H19 H19 H 0 1 N N N 4.680 23.727 46.475 4.947 -1.047 -1.686 H19 5P4 45 5P4 H20 H20 H 0 1 N N N 4.707 22.089 47.213 6.164 -1.903 -0.709 H20 5P4 46 5P4 H21 H21 H 0 1 N N N 0.839 21.972 50.763 0.384 -2.370 -1.397 H21 5P4 47 5P4 H22 H22 H 0 1 N N N 4.456 28.172 55.442 4.584 3.476 0.175 H22 5P4 48 5P4 H23 H23 H 0 1 N N N 2.922 28.589 53.402 3.148 5.658 -0.013 H23 5P4 49 5P4 H24 H24 H 0 1 N N N 2.381 26.163 52.286 0.559 4.906 -0.065 H24 5P4 50 # 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 5P4 C C1 SING N N 1 5P4 C1 C2 SING N N 2 5P4 C1 O SING N N 3 5P4 O3 C3 DOUB N N 4 5P4 O C3 SING N N 5 5P4 C3 N SING N N 6 5P4 N C4 SING N N 7 5P4 C4 C5 SING N N 8 5P4 C4 C15 SING N N 9 5P4 C5 C6 SING N N 10 5P4 C15 C14 DOUB Y N 11 5P4 C15 C10 SING Y N 12 5P4 C14 C13 SING Y N 13 5P4 C6 N1 SING N N 14 5P4 C6 C7 SING N N 15 5P4 C17 C18 SING Y N 16 5P4 C17 C16 DOUB Y N 17 5P4 N1 C10 SING N N 18 5P4 N1 C8 SING N N 19 5P4 C10 C11 DOUB Y N 20 5P4 O1 C8 DOUB N N 21 5P4 C8 C9 SING N N 22 5P4 C18 C19 DOUB Y N 23 5P4 C13 C16 SING N N 24 5P4 C13 C12 DOUB Y N 25 5P4 C16 O2 SING Y N 26 5P4 C11 C12 SING Y N 27 5P4 C19 O2 SING Y N 28 5P4 C4 H1 SING N N 29 5P4 C5 H2 SING N N 30 5P4 C5 H3 SING N N 31 5P4 C6 H4 SING N N 32 5P4 C7 H5 SING N N 33 5P4 C7 H6 SING N N 34 5P4 C7 H7 SING N N 35 5P4 C9 H8 SING N N 36 5P4 C9 H9 SING N N 37 5P4 C9 H10 SING N N 38 5P4 C11 H11 SING N N 39 5P4 C12 H12 SING N N 40 5P4 C14 H13 SING N N 41 5P4 C1 H14 SING N N 42 5P4 C2 H15 SING N N 43 5P4 C2 H16 SING N N 44 5P4 C2 H17 SING N N 45 5P4 C H18 SING N N 46 5P4 C H19 SING N N 47 5P4 C H20 SING N N 48 5P4 N H21 SING N N 49 5P4 C19 H22 SING N N 50 5P4 C18 H23 SING N N 51 5P4 C17 H24 SING N N 52 # 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 5P4 InChI InChI 1.03 "InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1" 5P4 InChIKey InChI 1.03 OZBRAEGGHPSXJE-SUMWQHHRSA-N 5P4 SMILES_CANONICAL CACTVS 3.385 "CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3occc3" 5P4 SMILES CACTVS 3.385 "CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3occc3" 5P4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C" 5P4 SMILES "OpenEye OEToolkits" 2.0.4 "CC1CC(c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C" # 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 5P4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5P4 "Create component" 2015-11-03 EBI 5P4 "Initial release" 2016-11-16 RCSB #