data_46C # _chem_comp.id 46C _chem_comp.name "4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H20 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-28 _chem_comp.pdbx_modified_date 2011-06-04 _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 445.894 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46C _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 2ZDT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 46C C4 C4 C 0 1 Y N N 44.990 7.784 32.355 -1.477 -1.950 0.721 C4 46C 1 46C C5 C5 C 0 1 Y N N 43.781 7.766 33.186 -2.043 -3.217 0.594 C5 46C 2 46C C6 C6 C 0 1 Y N N 43.396 9.011 33.836 -3.253 -3.362 -0.049 C6 46C 3 46C C10 C10 C 0 1 N N N 46.953 8.915 31.290 -1.533 0.499 0.344 C10 46C 4 46C N12 N12 N 0 1 N N N 46.494 6.507 30.871 0.328 -0.509 1.504 N12 46C 5 46C C13 C13 C 0 1 N N N 45.387 6.540 31.611 -0.188 -1.747 1.399 C13 46C 6 46C C15 C15 C 0 1 Y N N 47.734 10.106 30.995 -2.201 1.703 -0.190 C15 46C 7 46C C17 C17 C 0 1 N N N 48.516 7.586 29.757 0.287 1.877 1.138 C17 46C 8 46C C20 C20 C 0 1 N N N 50.931 8.074 29.185 1.271 4.012 0.349 C20 46C 9 46C C26 C26 C 0 1 N N N 46.843 5.235 30.208 1.614 -0.333 2.184 C26 46C 10 46C C1 C1 C 0 1 Y N N 44.222 10.210 33.640 -3.915 -2.258 -0.571 C1 46C 11 46C C2 C2 C 0 1 Y N N 45.431 10.214 32.813 -3.372 -0.994 -0.456 C2 46C 12 46C C3 C3 C 0 1 Y N N 45.795 8.973 32.171 -2.152 -0.827 0.195 C3 46C 13 46C C11 C11 C 0 1 N N N 47.299 7.661 30.671 -0.314 0.601 0.992 C11 46C 14 46C CL14 CL14 CL 0 0 N N N 43.789 11.630 34.389 -5.439 -2.470 -1.376 CL14 46C 15 46C O16 O16 O 0 1 N N N 44.671 5.546 31.680 0.411 -2.699 1.866 O16 46C 16 46C O18 O18 O 0 1 N N N 48.361 7.201 28.599 0.565 2.295 2.244 O18 46C 17 46C C19 C19 C 0 1 N N N 49.897 7.961 30.286 0.582 2.715 -0.079 C19 46C 18 46C C27 C27 C 0 1 Y N N 47.965 4.511 30.882 2.730 -0.409 1.175 C27 46C 19 46C C30 C30 C 0 1 Y N N 47.719 3.937 32.198 3.243 0.753 0.626 C30 46C 20 46C C31 C31 C 0 1 Y N N 48.816 3.261 32.877 4.266 0.690 -0.298 C31 46C 21 46C C32 C32 C 0 1 Y N N 50.117 3.175 32.215 4.782 -0.550 -0.679 C32 46C 22 46C C33 C33 C 0 1 Y N N 50.371 3.749 30.886 4.260 -1.719 -0.121 C33 46C 23 46C C34 C34 C 0 1 Y N N 49.263 4.436 30.204 3.241 -1.641 0.806 C34 46C 24 46C C39 C39 C 0 1 Y N N 48.599 10.660 32.040 -2.366 1.861 -1.568 C39 46C 25 46C C40 C40 C 0 1 Y N N 49.375 11.870 31.740 -2.992 2.988 -2.060 C40 46C 26 46C C41 C41 C 0 1 Y N N 49.270 12.505 30.411 -3.455 3.961 -1.192 C41 46C 27 46C C42 C42 C 0 1 Y N N 48.391 11.924 29.376 -3.294 3.811 0.175 C42 46C 28 46C C43 C43 C 0 1 Y N N 47.610 10.710 29.663 -2.676 2.687 0.680 C43 46C 29 46C C49 C49 C 0 1 N N N 51.237 2.455 32.953 5.877 -0.625 -1.669 C49 46C 30 46C O50 O50 O 0 1 N N N 52.403 2.641 32.611 6.329 0.393 -2.153 O50 46C 31 46C O51 O51 O 0 1 N N N 50.934 1.691 33.909 6.373 -1.823 -2.034 O51 46C 32 46C H5 H5 H 0 1 N N N 43.199 6.865 33.311 -1.535 -4.081 0.997 H5 46C 33 46C H6 H6 H 0 1 N N N 42.512 9.052 34.456 -3.692 -4.344 -0.148 H6 46C 34 46C H20 H20 H 0 1 N N N 50.426 8.101 28.208 1.484 4.618 -0.532 H20 46C 35 46C H20A H20A H 0 0 N N N 51.513 8.997 29.322 0.617 4.566 1.022 H20A 46C 36 46C H20B H20B H 0 0 N N N 51.605 7.205 29.225 2.204 3.776 0.862 H20B 46C 37 46C H26 H26 H 0 1 N N N 45.956 4.585 30.220 1.635 0.640 2.676 H26 46C 38 46C H26A H26A H 0 0 N N N 47.171 5.475 29.186 1.742 -1.119 2.928 H26A 46C 39 46C H2 H2 H 0 1 N N N 46.025 11.107 32.689 -3.892 -0.140 -0.865 H2 46C 40 46C H19 H19 H 0 1 N N N 49.823 8.934 30.795 1.236 2.161 -0.752 H19 46C 41 46C H19A H19A H 0 0 N N N 50.222 7.163 30.970 -0.351 2.951 -0.592 H19A 46C 42 46C H30 H30 H 0 1 N N N 46.745 4.011 32.660 2.842 1.711 0.921 H30 46C 43 46C H31 H31 H 0 1 N N N 48.671 2.829 33.856 4.665 1.597 -0.726 H31 46C 44 46C H33 H33 H 0 1 N N N 51.343 3.669 30.423 4.655 -2.681 -0.412 H33 46C 45 46C H34 H34 H 0 1 N N N 49.402 4.875 29.227 2.839 -2.544 1.241 H34 46C 46 46C H39 H39 H 0 1 N N N 48.664 10.189 33.010 -2.005 1.102 -2.247 H39 46C 47 46C H40 H40 H 0 1 N N N 50.023 12.296 32.492 -3.120 3.111 -3.125 H40 46C 48 46C H41 H41 H 0 1 N N N 49.838 13.398 30.195 -3.943 4.841 -1.582 H41 46C 49 46C H42 H42 H 0 1 N N N 48.321 12.392 28.405 -3.657 4.575 0.846 H42 46C 50 46C H43 H43 H 0 1 N N N 46.964 10.276 28.915 -2.551 2.571 1.747 H43 46C 51 46C HO51 HO51 H 0 0 N N N 51.725 1.319 34.281 7.089 -1.822 -2.685 HO51 46C 52 # 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 46C C13 C4 SING N N 1 46C C3 C4 DOUB Y N 2 46C C4 C5 SING Y N 3 46C C5 C6 DOUB Y N 4 46C C5 H5 SING N N 5 46C C1 C6 SING Y N 6 46C C6 H6 SING N N 7 46C C11 C10 DOUB N N 8 46C C15 C10 SING N N 9 46C C10 C3 SING N N 10 46C C26 N12 SING N N 11 46C C11 N12 SING N N 12 46C N12 C13 SING N N 13 46C C13 O16 DOUB N N 14 46C C43 C15 DOUB Y N 15 46C C15 C39 SING Y N 16 46C O18 C17 DOUB N N 17 46C C17 C19 SING N N 18 46C C17 C11 SING N N 19 46C C20 C19 SING N N 20 46C C20 H20 SING N N 21 46C C20 H20A SING N N 22 46C C20 H20B SING N N 23 46C C26 C27 SING N N 24 46C C26 H26 SING N N 25 46C C26 H26A SING N N 26 46C C2 C1 DOUB Y N 27 46C C1 CL14 SING N N 28 46C C3 C2 SING Y N 29 46C C2 H2 SING N N 30 46C C19 H19 SING N N 31 46C C19 H19A SING N N 32 46C C34 C27 DOUB Y N 33 46C C27 C30 SING Y N 34 46C C30 C31 DOUB Y N 35 46C C30 H30 SING N N 36 46C C32 C31 SING Y N 37 46C C31 H31 SING N N 38 46C C33 C32 DOUB Y N 39 46C C32 C49 SING N N 40 46C C34 C33 SING Y N 41 46C C33 H33 SING N N 42 46C C34 H34 SING N N 43 46C C40 C39 DOUB Y N 44 46C C39 H39 SING N N 45 46C C41 C40 SING Y N 46 46C C40 H40 SING N N 47 46C C42 C41 DOUB Y N 48 46C C41 H41 SING N N 49 46C C42 C43 SING Y N 50 46C C42 H42 SING N N 51 46C C43 H43 SING N N 52 46C O50 C49 DOUB N N 53 46C C49 O51 SING N N 54 46C O51 HO51 SING N N 55 # 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 46C SMILES ACDLabs 10.04 "O=C(O)c1ccc(cc1)CN3C(=C(c2c(ccc(Cl)c2)C3=O)c4ccccc4)C(=O)CC" 46C SMILES_CANONICAL CACTVS 3.341 "CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1Cc4ccc(cc4)C(O)=O" 46C SMILES CACTVS 3.341 "CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1Cc4ccc(cc4)C(O)=O" 46C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)C(=O)O)Cl)c4ccccc4" 46C SMILES "OpenEye OEToolkits" 1.5.0 "CCC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)C(=O)O)Cl)c4ccccc4" 46C InChI InChI 1.03 "InChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)" 46C InChIKey InChI 1.03 ITAZALHTZBIKDO-UHFFFAOYSA-N # 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 46C "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid" 46C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(6-chloro-1-oxo-4-phenyl-3-propanoyl-isoquinolin-2-yl)methyl]benzoic 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 46C "Create component" 2007-11-28 PDBJ 46C "Modify aromatic_flag" 2011-06-04 RCSB 46C "Modify descriptor" 2011-06-04 RCSB #