data_Y12
# 
_chem_comp.id                                    Y12 
_chem_comp.name                                  "4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-10 
_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                        367.395 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y12 
_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        2EW5 
_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 
Y12 C2   C2   C 0 1 Y N N -74.428 -66.830 56.459 -9.477  -0.430 -0.277 C2   Y12 1  
Y12 C3   C3   C 0 1 Y N N -75.588 -67.633 56.646 -8.882  -0.417 0.971  C3   Y12 2  
Y12 C4   C4   C 0 1 Y N N -76.875 -67.026 56.700 -7.604  0.088  1.122  C4   Y12 3  
Y12 C5   C5   C 0 1 Y N N -77.017 -65.616 56.570 -6.921  0.578  0.025  C5   Y12 4  
Y12 C7   C7   C 0 1 N N N -78.416 -64.979 56.623 -5.528  1.128  0.189  C7   Y12 5  
Y12 C8   C8   C 0 1 N N N -79.244 -65.516 55.441 -4.509  0.002  -0.001 C8   Y12 6  
Y12 N9   N9   N 0 1 N N N -78.906 -64.882 54.150 -3.155  0.537  0.159  N9   Y12 7  
Y12 C10  C10  C 0 1 N N N -79.556 -65.317 53.032 -2.089  -0.279 0.033  C10  Y12 8  
Y12 O27  O27  O 0 1 N N N -80.397 -66.224 53.127 -2.252  -1.459 -0.213 O27  Y12 9  
Y12 C11  C11  C 0 1 N N N -79.279 -64.707 51.688 -0.736  0.255  0.192  C11  Y12 10 
Y12 C12  C12  C 0 1 N N N -79.896 -65.114 50.532 0.330   -0.561 0.067  C12  Y12 11 
Y12 C13  C13  C 0 1 Y N N -79.764 -64.478 49.126 1.690   -0.025 0.227  C13  Y12 12 
Y12 C18  C18  C 0 1 Y N N -80.710 -64.788 48.090 2.798   -0.869 0.096  C18  Y12 13 
Y12 C17  C17  C 0 1 Y N N -80.652 -64.171 46.799 4.073   -0.358 0.242  C17  Y12 14 
Y12 O23  O23  O 0 1 N N N -81.631 -64.519 45.815 5.152   -1.176 0.116  O23  Y12 15 
Y12 C24  C24  C 0 1 N N N -82.712 -63.713 45.538 4.977   -2.499 -0.035 C24  Y12 16 
Y12 O26  O26  O 0 1 N N N -82.970 -62.620 46.079 3.871   -2.976 0.056  O26  Y12 17 
Y12 C25  C25  C 0 1 N N N -83.615 -64.264 44.484 6.161   -3.387 -0.319 C25  Y12 18 
Y12 C16  C16  C 0 1 Y N N -79.620 -63.212 46.517 4.253   0.994  0.530  C16  Y12 19 
Y12 O19  O19  O 0 1 N N N -79.568 -62.567 45.240 5.508   1.493  0.678  O19  Y12 20 
Y12 C20  C20  C 0 1 N N N -78.761 -63.012 44.250 6.218   1.857  -0.402 C20  Y12 21 
Y12 O22  O22  O 0 1 N N N -78.024 -63.975 44.337 5.783   1.647  -1.509 O22  Y12 22 
Y12 C21  C21  C 0 1 N N N -78.832 -62.212 42.988 7.556   2.529  -0.233 C21  Y12 23 
Y12 C15  C15  C 0 1 Y N N -78.646 -62.891 47.544 3.154   1.833  0.660  C15  Y12 24 
Y12 C14  C14  C 0 1 Y N N -78.729 -63.525 48.843 1.880   1.333  0.510  C14  Y12 25 
Y12 C6   C6   C 0 1 Y N N -75.854 -64.814 56.386 -7.518  0.570  -1.222 C6   Y12 26 
Y12 C1   C1   C 0 1 Y N N -74.564 -65.426 56.330 -8.795  0.061  -1.373 C1   Y12 27 
Y12 H2   H2   H 0 1 N N N -73.451 -67.288 56.416 -10.476 -0.825 -0.395 H2   Y12 28 
Y12 H3   H3   H 0 1 N N N -75.492 -68.704 56.747 -9.416  -0.801 1.828  H3   Y12 29 
Y12 H4   H4   H 0 1 N N N -77.751 -67.641 56.841 -7.139  0.098  2.097  H4   Y12 30 
Y12 H71  1H7  H 0 1 N N N -78.333 -63.884 56.557 -5.419  1.551  1.188  H71  Y12 31 
Y12 H72  2H7  H 0 1 N N N -78.908 -65.240 57.571 -5.354  1.905  -0.555 H72  Y12 32 
Y12 H81  1H8  H 0 1 N N N -80.299 -65.287 55.651 -4.618  -0.420 -1.000 H81  Y12 33 
Y12 H82  2H8  H 0 1 N N N -79.055 -66.596 55.353 -4.683  -0.775 0.743  H82  Y12 34 
Y12 HN9  HN9  H 0 1 N N N -78.221 -64.155 54.097 -3.025  1.478  0.355  HN9  Y12 35 
Y12 H11  H11  H 0 1 N N N -78.557 -63.906 51.628 -0.592  1.303  0.411  H11  Y12 36 
Y12 H12  H12  H 0 1 N N N -80.546 -65.973 50.611 0.186   -1.609 -0.152 H12  Y12 37 
Y12 H18  H18  H 0 1 N N N -81.489 -65.509 48.291 2.656   -1.918 -0.122 H18  Y12 38 
Y12 H251 1H25 H 0 0 N N N -83.227 -65.234 44.140 6.587   -3.735 0.622  H251 Y12 39 
Y12 H252 2H25 H 0 0 N N N -83.658 -63.564 43.636 5.839   -4.244 -0.911 H252 Y12 40 
Y12 H253 3H25 H 0 0 N N N -84.624 -64.399 44.899 6.913   -2.825 -0.873 H253 Y12 41 
Y12 H211 1H21 H 0 0 N N N -79.747 -62.477 42.437 7.979   2.748  -1.213 H211 Y12 42 
Y12 H212 2H21 H 0 0 N N N -77.952 -62.431 42.365 7.429   3.457  0.324  H212 Y12 43 
Y12 H213 3H21 H 0 0 N N N -78.849 -61.140 43.233 8.228   1.867  0.313  H213 Y12 44 
Y12 H15  H15  H 0 1 N N N -77.860 -62.180 47.339 3.299   2.881  0.878  H15  Y12 45 
Y12 H14  H14  H 0 1 N N N -78.005 -63.278 49.606 1.027   1.988  0.612  H14  Y12 46 
Y12 H6   H6   H 0 1 N N N -75.947 -63.742 56.289 -6.985  0.954  -2.079 H6   Y12 47 
Y12 H1   H1   H 0 1 N N N -73.686 -64.813 56.188 -9.259  0.050  -2.348 H1   Y12 48 
# 
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 
Y12 C2  C3   DOUB Y N 1  
Y12 C2  C1   SING Y N 2  
Y12 C2  H2   SING N N 3  
Y12 C3  C4   SING Y N 4  
Y12 C3  H3   SING N N 5  
Y12 C4  C5   DOUB Y N 6  
Y12 C4  H4   SING N N 7  
Y12 C5  C7   SING N N 8  
Y12 C5  C6   SING Y N 9  
Y12 C7  C8   SING N N 10 
Y12 C7  H71  SING N N 11 
Y12 C7  H72  SING N N 12 
Y12 C8  N9   SING N N 13 
Y12 C8  H81  SING N N 14 
Y12 C8  H82  SING N N 15 
Y12 N9  C10  SING N N 16 
Y12 N9  HN9  SING N N 17 
Y12 C10 O27  DOUB N N 18 
Y12 C10 C11  SING N N 19 
Y12 C11 C12  DOUB N E 20 
Y12 C11 H11  SING N N 21 
Y12 C12 C13  SING N N 22 
Y12 C12 H12  SING N N 23 
Y12 C13 C18  SING Y N 24 
Y12 C13 C14  DOUB Y N 25 
Y12 C18 C17  DOUB Y N 26 
Y12 C18 H18  SING N N 27 
Y12 C17 O23  SING N N 28 
Y12 C17 C16  SING Y N 29 
Y12 O23 C24  SING N N 30 
Y12 C24 O26  DOUB N N 31 
Y12 C24 C25  SING N N 32 
Y12 C25 H251 SING N N 33 
Y12 C25 H252 SING N N 34 
Y12 C25 H253 SING N N 35 
Y12 C16 O19  SING N N 36 
Y12 C16 C15  DOUB Y N 37 
Y12 O19 C20  SING N N 38 
Y12 C20 O22  DOUB N N 39 
Y12 C20 C21  SING N N 40 
Y12 C21 H211 SING N N 41 
Y12 C21 H212 SING N N 42 
Y12 C21 H213 SING N N 43 
Y12 C15 C14  SING Y N 44 
Y12 C15 H15  SING N N 45 
Y12 C14 H14  SING N N 46 
Y12 C6  C1   DOUB Y N 47 
Y12 C6  H6   SING N N 48 
Y12 C1  H1   SING N N 49 
# 
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 
Y12 SMILES           ACDLabs              10.04 O=C(Oc1cc(ccc1OC(=O)C)\C=C\C(=O)NCCc2ccccc2)C                                                                                                    
Y12 InChI            InChI                1.02b InChI=1/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+/f/h22H 
Y12 InChIKey         InChI                1.02b GARHCDOTUULBOQ-AYMZMDCZDP                                                                                                                        
Y12 SMILES_CANONICAL CACTVS               3.341 CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O                                                                                                    
Y12 SMILES           CACTVS               3.341 CC(=O)Oc1ccc(C=CC(=O)NCCc2ccccc2)cc1OC(C)=O                                                                                                      
Y12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)Oc1ccc(cc1OC(=O)C)\C=C\C(=O)NCCc2ccccc2                                                                                                    
Y12 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)Oc1ccc(cc1OC(=O)C)C=CC(=O)NCCc2ccccc2                                                                                                      
# 
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 
Y12 "SYSTEMATIC NAME" ACDLabs              10.04 "4-{(1E)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}benzene-1,2-diyl diacetate" 
Y12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-acetyloxy-5-[(E)-3-oxo-3-(phenethylamino)prop-1-enyl]phenyl] ethanoate"       
# 
