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                    2008-10-14 
_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                        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 Y N 1  
46C C3  C4   DOUB Y N 2  
46C C4  C5   SING N N 3  
46C C5  C6   DOUB N N 4  
46C C5  H5   SING N N 5  
46C C1  C6   SING N 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 Y 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 N N 15 
46C C15 C39  SING N 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 Y N 21 
46C C20 H20A SING N N 22 
46C C20 H20B SING Y N 23 
46C C26 C27  SING N N 24 
46C C26 H26  SING Y N 25 
46C C26 H26A SING Y N 26 
46C C2  C1   DOUB N N 27 
46C C1  CL14 SING N N 28 
46C C3  C2   SING N N 29 
46C C2  H2   SING N N 30 
46C C19 H19  SING N N 31 
46C C19 H19A SING Y N 32 
46C C34 C27  DOUB Y N 33 
46C C27 C30  SING N N 34 
46C C30 C31  DOUB N N 35 
46C C30 H30  SING Y N 36 
46C C32 C31  SING N N 37 
46C C31 H31  SING Y N 38 
46C C33 C32  DOUB N N 39 
46C C32 C49  SING Y 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 Y N 49 
46C C42 C43  SING N N 50 
46C C42 H42  SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h31H 
46C InChIKey         InChI                1.02b ITAZALHTZBIKDO-VJSLDGLSCS                                                                                                                                  
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                                                                                                  
# 
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"    
# 
