data_K5P # _chem_comp.id K5P _chem_comp.name "(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H27 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-31 _chem_comp.pdbx_modified_date 2018-12-14 _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 429.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K5P _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 6MX3 _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 K5P C1 C1 C 0 1 Y N N 46.853 17.979 72.208 -1.944 1.006 -0.262 C1 K5P 1 K5P C2 C2 C 0 1 Y N N 45.505 17.688 72.074 -3.292 1.305 -0.269 C2 K5P 2 K5P C3 C3 C 0 1 Y N N 44.575 18.120 73.019 -4.227 0.292 -0.158 C3 K5P 3 K5P C7 C4 C 0 1 N N N 42.552 17.906 71.493 -6.058 1.316 -1.479 C7 K5P 4 K5P C8 C5 C 0 1 N N N 42.244 18.646 73.837 -6.510 -0.668 -0.030 C8 K5P 5 K5P C9 C6 C 0 1 N N N 42.885 16.290 73.336 -6.017 1.551 1.008 C9 K5P 6 K5P C10 C7 C 0 1 N N S 49.655 17.847 73.380 0.669 -0.186 0.978 C10 K5P 7 K5P C11 C8 C 0 1 Y N N 49.898 17.118 74.689 1.411 1.066 0.587 C11 K5P 8 K5P C12 C9 C 0 1 Y N N 50.634 15.936 74.687 1.931 1.191 -0.687 C12 K5P 9 K5P C13 C10 C 0 1 Y N N 50.890 15.244 75.861 2.611 2.339 -1.048 C13 K5P 10 K5P C14 C11 C 0 1 Y N N 50.388 15.721 77.060 2.771 3.366 -0.129 C14 K5P 11 K5P C15 C12 C 0 1 Y N N 49.603 16.868 77.084 2.248 3.238 1.149 C15 K5P 12 K5P C16 C13 C 0 1 Y N N 49.377 17.567 75.902 1.564 2.091 1.503 C16 K5P 13 K5P C19 C14 C 0 1 Y N N 51.500 19.515 73.589 2.420 -1.739 0.139 C19 K5P 14 K5P C20 C15 C 0 1 Y N N 52.849 19.741 73.837 3.735 -2.141 0.226 C20 K5P 15 K5P C21 C16 C 0 1 Y N N 53.261 20.862 74.539 4.393 -2.603 -0.901 C21 K5P 16 K5P C22 C17 C 0 1 Y N N 52.329 21.771 75.008 3.739 -2.664 -2.118 C22 K5P 17 K5P C24 C18 C 0 1 Y N N 50.558 20.439 74.063 1.759 -1.786 -1.090 C24 K5P 18 K5P O3 O1 O 0 1 N N N 50.443 17.709 70.544 -0.252 -2.396 2.107 O3 K5P 19 K5P C26 C19 C 0 1 N N N 50.848 18.635 71.287 0.950 -2.431 1.984 C26 K5P 20 K5P O2 O2 O 0 1 N N N 51.153 19.772 70.897 1.637 -3.505 2.402 O2 K5P 21 K5P C18 C20 C 0 1 N N S 51.002 18.328 72.791 1.677 -1.267 1.361 C18 K5P 22 K5P O O3 O 0 1 N N N 50.640 15.128 78.266 3.440 4.495 -0.481 O K5P 23 K5P C17 C21 C 0 1 N N N 51.443 13.936 78.271 3.566 5.512 0.516 C17 K5P 24 K5P C23 C22 C 0 1 Y N N 50.985 21.566 74.770 2.423 -2.258 -2.220 C23 K5P 25 K5P C25 C23 C 0 1 N N N 49.127 20.269 73.780 0.362 -1.311 -1.173 C25 K5P 26 K5P O1 O4 O 0 1 N N N 48.332 21.192 73.819 -0.307 -1.540 -2.161 O1 K5P 27 K5P N N1 N 0 1 N N N 48.700 18.968 73.488 -0.163 -0.620 -0.142 N K5P 28 K5P C C24 C 0 1 Y N N 47.302 18.708 73.307 -1.527 -0.314 -0.144 C K5P 29 K5P C5 C25 C 0 1 Y N N 46.382 19.180 74.231 -2.468 -1.328 -0.028 C5 K5P 30 K5P C4 C26 C 0 1 Y N N 45.039 18.887 74.088 -3.815 -1.023 -0.040 C4 K5P 31 K5P C6 C27 C 0 1 N N N 43.090 17.745 72.924 -5.697 0.621 -0.165 C6 K5P 32 K5P H1 H1 H 0 1 N N N 47.555 17.641 71.461 -1.214 1.797 -0.354 H1 K5P 33 K5P H2 H2 H 0 1 N N N 45.168 17.116 71.222 -3.617 2.331 -0.360 H2 K5P 34 K5P H3 H3 H 0 1 N N N 41.488 17.628 71.467 -5.830 0.654 -2.315 H3 K5P 35 K5P H4 H4 H 0 1 N N N 42.665 18.953 71.174 -7.122 1.555 -1.484 H4 K5P 36 K5P H5 H5 H 0 1 N N N 43.118 17.252 70.813 -5.479 2.235 -1.575 H5 K5P 37 K5P H6 H6 H 0 1 N N N 42.601 18.557 74.874 -6.282 -1.330 -0.865 H6 K5P 38 K5P H7 H7 H 0 1 N N N 42.335 19.691 73.507 -6.253 -1.163 0.907 H7 K5P 39 K5P H8 H8 H 0 1 N N N 41.190 18.335 73.784 -7.574 -0.429 -0.035 H8 K5P 40 K5P H9 H9 H 0 1 N N N 43.261 16.142 74.359 -7.081 1.789 1.003 H9 K5P 41 K5P H10 H10 H 0 1 N N N 41.813 16.047 73.301 -5.760 1.056 1.944 H10 K5P 42 K5P H11 H11 H 0 1 N N N 43.433 15.633 72.645 -5.438 2.469 0.912 H11 K5P 43 K5P H12 H12 H 0 1 N N N 49.237 17.117 72.671 0.031 0.028 1.835 H12 K5P 44 K5P H13 H13 H 0 1 N N N 51.013 15.550 73.752 1.807 0.391 -1.402 H13 K5P 45 K5P H14 H14 H 0 1 N N N 51.478 14.338 75.840 3.018 2.436 -2.043 H14 K5P 46 K5P H15 H15 H 0 1 N N N 49.172 17.214 78.012 2.371 4.036 1.866 H15 K5P 47 K5P H16 H16 H 0 1 N N N 48.788 18.472 75.925 1.153 1.992 2.497 H16 K5P 48 K5P H17 H17 H 0 1 N N N 53.584 19.035 73.479 4.253 -2.095 1.173 H17 K5P 49 K5P H18 H18 H 0 1 N N N 54.313 21.027 74.721 5.424 -2.917 -0.830 H18 K5P 50 K5P H19 H19 H 0 1 N N N 52.653 22.641 75.560 4.258 -3.030 -2.991 H19 K5P 51 K5P H20 H20 H 0 1 N N N 51.032 19.828 69.956 1.127 -4.227 2.795 H20 K5P 52 K5P H21 H21 H 0 1 N N N 51.730 17.510 72.898 2.389 -0.859 2.079 H21 K5P 53 K5P H22 H22 H 0 1 N N N 51.559 13.576 79.304 4.119 6.356 0.105 H22 K5P 54 K5P H23 H23 H 0 1 N N N 50.951 13.160 77.666 2.575 5.843 0.825 H23 K5P 55 K5P H24 H24 H 0 1 N N N 52.433 14.159 77.847 4.101 5.111 1.377 H24 K5P 56 K5P H25 H25 H 0 1 N N N 50.260 22.280 75.132 1.911 -2.305 -3.170 H25 K5P 57 K5P H26 H26 H 0 1 N N N 46.716 19.779 75.065 -2.148 -2.356 0.064 H26 K5P 58 K5P H27 H27 H 0 1 N N N 44.335 19.259 74.818 -4.548 -1.812 0.047 H27 K5P 59 # 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 K5P O3 C26 DOUB N N 1 K5P O2 C26 SING N N 2 K5P C26 C18 SING N N 3 K5P C7 C6 SING N N 4 K5P C2 C1 DOUB Y N 5 K5P C2 C3 SING Y N 6 K5P C1 C SING Y N 7 K5P C18 C10 SING N N 8 K5P C18 C19 SING N N 9 K5P C6 C3 SING N N 10 K5P C6 C9 SING N N 11 K5P C6 C8 SING N N 12 K5P C3 C4 DOUB Y N 13 K5P C N SING N N 14 K5P C C5 DOUB Y N 15 K5P C10 N SING N N 16 K5P C10 C11 SING N N 17 K5P N C25 SING N N 18 K5P C19 C20 DOUB Y N 19 K5P C19 C24 SING Y N 20 K5P C25 O1 DOUB N N 21 K5P C25 C24 SING N N 22 K5P C20 C21 SING Y N 23 K5P C24 C23 DOUB Y N 24 K5P C4 C5 SING Y N 25 K5P C21 C22 DOUB Y N 26 K5P C12 C11 DOUB Y N 27 K5P C12 C13 SING Y N 28 K5P C11 C16 SING Y N 29 K5P C23 C22 SING Y N 30 K5P C13 C14 DOUB Y N 31 K5P C16 C15 DOUB Y N 32 K5P C14 C15 SING Y N 33 K5P C14 O SING N N 34 K5P O C17 SING N N 35 K5P C1 H1 SING N N 36 K5P C2 H2 SING N N 37 K5P C7 H3 SING N N 38 K5P C7 H4 SING N N 39 K5P C7 H5 SING N N 40 K5P C8 H6 SING N N 41 K5P C8 H7 SING N N 42 K5P C8 H8 SING N N 43 K5P C9 H9 SING N N 44 K5P C9 H10 SING N N 45 K5P C9 H11 SING N N 46 K5P C10 H12 SING N N 47 K5P C12 H13 SING N N 48 K5P C13 H14 SING N N 49 K5P C15 H15 SING N N 50 K5P C16 H16 SING N N 51 K5P C20 H17 SING N N 52 K5P C21 H18 SING N N 53 K5P C22 H19 SING N N 54 K5P O2 H20 SING N N 55 K5P C18 H21 SING N N 56 K5P C17 H22 SING N N 57 K5P C17 H23 SING N N 58 K5P C17 H24 SING N N 59 K5P C23 H25 SING N N 60 K5P C5 H26 SING N N 61 K5P C4 H27 SING N N 62 # 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 K5P SMILES ACDLabs 12.01 "c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O)C(=O)O)ccc(c4)C(C)(C)C" K5P InChI InChI 1.03 "InChI=1S/C27H27NO4/c1-27(2,3)18-11-13-19(14-12-18)28-24(17-9-15-20(32-4)16-10-17)23(26(30)31)21-7-5-6-8-22(21)25(28)29/h5-16,23-24H,1-4H3,(H,30,31)/t23-,24+/m0/s1" K5P InChIKey InChI 1.03 VLZBEPGIJKIYGT-BJKOFHAPSA-N K5P SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@@H]2[C@@H](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C" K5P SMILES CACTVS 3.385 "COc1ccc(cc1)[CH]2[CH](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C" K5P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)N2[C@@H]([C@H](c3ccccc3C2=O)C(=O)O)c4ccc(cc4)OC" K5P SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)N2C(C(c3ccccc3C2=O)C(=O)O)c4ccc(cc4)OC" # 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 K5P "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid" K5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},4~{S})-2-(4-~{tert}-butylphenyl)-3-(4-methoxyphenyl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K5P "Create component" 2018-10-31 RCSB K5P "Initial release" 2018-12-19 RCSB #