data_LY2
# 
_chem_comp.id                                    LY2 
_chem_comp.name                                  2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-11 
_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                        307.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LY2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1E7V 
_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 
LY2 N14  N14  N 0 1 N N N 20.439 60.480 23.289 -0.049 0.379  2.464  N14  LY2 1  
LY2 C15  C15  C 0 1 N N N 20.631 59.456 24.374 -0.466 -0.152 3.773  C15  LY2 2  
LY2 C19  C19  C 0 1 N N N 19.078 61.119 23.227 1.257  1.055  2.392  C19  LY2 3  
LY2 C11  C11  C 0 1 Y N N 21.478 60.924 22.368 -0.844 0.246  1.355  C11  LY2 4  
LY2 C16  C16  C 0 1 N N N 19.453 58.470 24.460 0.714  -0.923 4.373  C16  LY2 5  
LY2 O17  O17  O 0 1 N N N 18.167 59.146 24.375 1.855  -0.070 4.445  O17  LY2 6  
LY2 C18  C18  C 0 1 N N N 17.978 60.047 23.248 2.289  0.187  3.110  C18  LY2 7  
LY2 C1   C1   C 0 1 Y N N 23.856 63.862 18.788 -2.475 -0.282 -3.312 C1   LY2 8  
LY2 C2   C2   C 0 1 Y N N 24.249 62.693 19.488 -3.119 -0.170 -2.097 C2   LY2 9  
LY2 C6   C6   C 0 1 Y N N 22.587 64.462 19.013 -1.093 -0.258 -3.378 C6   LY2 10 
LY2 C3   C3   C 0 1 Y N N 23.371 62.096 20.415 -2.373 -0.030 -0.928 C3   LY2 11 
LY2 C4   C4   C 0 1 Y N N 22.076 62.702 20.665 -0.973 -0.004 -0.982 C4   LY2 12 
LY2 C9   C9   C 0 1 Y N N 23.709 60.825 21.231 -3.029 0.102  0.389  C9   LY2 13 
LY2 C5   C5   C 0 1 Y N N 21.654 63.899 19.957 -0.333 -0.124 -2.221 C5   LY2 14 
LY2 O12  O12  O 0 1 Y N N 21.200 62.094 21.611 -0.260 0.129  0.155  O12  LY2 15 
LY2 C20  C20  C 0 1 Y N N 20.386 64.498 20.186 1.147  -0.098 -2.300 C20  LY2 16 
LY2 C25  C25  C 0 1 Y N N 19.179 64.022 19.541 1.790  0.891  -3.040 C25  LY2 17 
LY2 C24  C24  C 0 1 Y N N 17.912 64.633 19.795 3.168  0.910  -3.111 C24  LY2 18 
LY2 C21  C21  C 0 1 Y N N 20.244 65.644 21.058 1.900  -1.061 -1.630 C21  LY2 19 
LY2 C22  C22  C 0 1 Y N N 18.976 66.246 21.304 3.277  -1.036 -1.713 C22  LY2 20 
LY2 C23  C23  C 0 1 Y N N 17.820 65.757 20.658 3.911  -0.050 -2.449 C23  LY2 21 
LY2 C10  C10  C 0 1 Y N N 22.674 60.278 22.216 -2.197 0.238  1.516  C10  LY2 22 
LY2 O13  O13  O 0 1 N N N 24.771 60.205 21.129 -4.245 0.090  0.496  O13  LY2 23 
LY2 H151 1H15 H 0 0 N N N 21.599 58.917 24.252 -0.743 0.669  4.433  H151 LY2 24 
LY2 H152 2H15 H 0 0 N N N 20.821 59.943 25.358 -1.315 -0.823 3.643  H152 LY2 25 
LY2 H191 1H19 H 0 0 N N N 18.937 61.873 24.036 1.548  1.187  1.350  H191 LY2 26 
LY2 H192 2H19 H 0 0 N N N 18.978 61.797 22.347 1.190  2.027  2.881  H192 LY2 27 
LY2 H161 1H16 H 0 0 N N N 19.539 57.668 23.690 0.453  -1.265 5.375  H161 LY2 28 
LY2 H162 2H16 H 0 0 N N N 19.518 57.840 25.378 0.943  -1.784 3.745  H162 LY2 29 
LY2 H181 1H18 H 0 0 N N N 16.958 60.498 23.244 3.248  0.705  3.134  H181 LY2 30 
LY2 H182 2H18 H 0 0 N N N 17.918 59.495 22.281 2.401  -0.756 2.576  H182 LY2 31 
LY2 HC1  HC1  H 0 1 N N N 24.548 64.311 18.056 -3.054 -0.390 -4.218 HC1  LY2 32 
LY2 HC2  HC2  H 0 1 N N N 25.241 62.246 19.310 -4.198 -0.190 -2.052 HC2  LY2 33 
LY2 HC6  HC6  H 0 1 N N N 22.323 65.373 18.449 -0.601 -0.346 -4.335 HC6  LY2 34 
LY2 H25  H25  H 0 1 N N N 19.225 63.172 18.838 1.211  1.641  -3.558 H25  LY2 35 
LY2 H24  H24  H 0 1 N N N 16.998 64.234 19.321 3.668  1.677  -3.684 H24  LY2 36 
LY2 H21  H21  H 0 1 N N N 21.132 66.073 21.551 1.407  -1.830 -1.055 H21  LY2 37 
LY2 H22  H22  H 0 1 N N N 18.888 67.097 22.000 3.862  -1.784 -1.199 H22  LY2 38 
LY2 H23  H23  H 0 1 N N N 16.848 66.251 20.826 4.989  -0.032 -2.508 H23  LY2 39 
LY2 H10  H10  H 0 1 N N N 22.795 59.379 22.843 -2.628 0.335  2.502  H10  LY2 40 
# 
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 
LY2 N14 C15  SING N N 1  
LY2 N14 C19  SING N N 2  
LY2 N14 C11  SING N N 3  
LY2 C15 C16  SING N N 4  
LY2 C15 H151 SING N N 5  
LY2 C15 H152 SING N N 6  
LY2 C19 C18  SING N N 7  
LY2 C19 H191 SING N N 8  
LY2 C19 H192 SING N N 9  
LY2 C11 O12  SING Y N 10 
LY2 C11 C10  DOUB Y N 11 
LY2 C16 O17  SING N N 12 
LY2 C16 H161 SING N N 13 
LY2 C16 H162 SING N N 14 
LY2 O17 C18  SING N N 15 
LY2 C18 H181 SING N N 16 
LY2 C18 H182 SING N N 17 
LY2 C1  C2   DOUB Y N 18 
LY2 C1  C6   SING Y N 19 
LY2 C1  HC1  SING N N 20 
LY2 C2  C3   SING Y N 21 
LY2 C2  HC2  SING N N 22 
LY2 C6  C5   DOUB Y N 23 
LY2 C6  HC6  SING N N 24 
LY2 C3  C4   DOUB Y N 25 
LY2 C3  C9   SING Y N 26 
LY2 C4  C5   SING Y N 27 
LY2 C4  O12  SING Y N 28 
LY2 C9  C10  SING Y N 29 
LY2 C9  O13  DOUB N N 30 
LY2 C5  C20  SING N N 31 
LY2 C20 C25  DOUB Y N 32 
LY2 C20 C21  SING Y N 33 
LY2 C25 C24  SING Y N 34 
LY2 C25 H25  SING N N 35 
LY2 C24 C23  DOUB Y N 36 
LY2 C24 H24  SING N N 37 
LY2 C21 C22  DOUB Y N 38 
LY2 C21 H21  SING N N 39 
LY2 C22 C23  SING Y N 40 
LY2 C22 H22  SING N N 41 
LY2 C23 H23  SING N N 42 
LY2 C10 H10  SING N N 43 
# 
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 
LY2 SMILES           ACDLabs              10.04 O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4                                                                        
LY2 InChI            InChI                1.02b InChI=1/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 
LY2 InChIKey         InChI                1.02b CZQHHVNHHHRRDU-UHFFFAOYAM                                                                                  
LY2 SMILES_CANONICAL CACTVS               3.341 O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4                                                                        
LY2 SMILES           CACTVS               3.341 O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4                                                                        
LY2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCOCC4                                                                      
LY2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCOCC4                                                                      
# 
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 
LY2 "SYSTEMATIC NAME" ACDLabs              10.04 2-morpholin-4-yl-8-phenyl-4H-chromen-4-one 
LY2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-morpholin-4-yl-8-phenyl-chromen-4-one    
# 
