data_A51
# 
_chem_comp.id                                    A51 
_chem_comp.name                                  (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-28 
_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                        189.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A51 
_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        2QFO 
_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 
A51 C1  C1  C 0 1 N N N -4.426 34.486 47.486 3.805  -1.246 -0.279 C1  A51 1  
A51 C2  C2  C 0 1 N N N -3.436 35.308 48.271 2.324  -1.480 0.101  C2  A51 2  
A51 C3  C3  C 0 1 N N N -2.289 35.640 47.422 1.758  -0.070 0.054  C3  A51 3  
A51 C4  C4  C 0 1 N N N -2.641 35.088 46.096 2.873  0.800  0.043  C4  A51 4  
A51 O5  O5  O 0 1 N N N -3.834 34.447 46.167 4.032  0.118  0.116  O5  A51 5  
A51 O6  O6  O 0 1 N N N -1.983 35.185 45.114 2.795  2.013  -0.024 O6  A51 6  
A51 C7  C7  C 0 1 N N N -1.134 36.282 47.673 0.454  0.281  0.028  C7  A51 7  
A51 N8  N8  N 0 1 N N N -0.785 36.828 49.003 -0.514 -0.684 0.042  N8  A51 8  
A51 C9  C9  C 0 1 Y N N 0.484  37.229 49.364 -1.863 -0.320 0.015  C9  A51 9  
A51 C10 C10 C 0 1 Y N N 1.562  37.157 48.430 -2.848 -1.300 0.030  C10 A51 10 
A51 C11 C11 C 0 1 Y N N 2.866  37.572 48.805 -4.181 -0.937 0.003  C11 A51 11 
A51 C12 C12 C 0 1 Y N N 3.103  38.063 50.111 -4.535 0.399  -0.038 C12 A51 12 
A51 C13 C13 C 0 1 Y N N 2.039  38.137 51.044 -3.556 1.377  -0.054 C13 A51 13 
A51 C14 C14 C 0 1 Y N N 0.735  37.721 50.673 -2.222 1.021  -0.021 C14 A51 14 
A51 H1  H1  H 0 1 N N N -4.546 33.478 47.909 4.456  -1.921 0.276  H1  A51 15 
A51 H1A H1A H 0 1 N N N -5.442 34.908 47.493 3.950  -1.366 -1.353 H1A A51 16 
A51 H2  H2  H 0 1 N N N -3.919 36.235 48.612 1.831  -2.121 -0.630 H2  A51 17 
A51 H2A H2A H 0 1 N N N -3.091 34.731 49.141 2.241  -1.900 1.103  H2A A51 18 
A51 H7  H7  H 0 1 N N N -0.428 36.405 46.865 0.176  1.324  -0.005 H7  A51 19 
A51 HN8 HN8 H 0 1 N N N -1.514 36.911 49.682 -0.264 -1.620 0.072  HN8 A51 20 
A51 H10 H10 H 0 1 N N N 1.384  36.784 47.432 -2.573 -2.343 0.062  H10 A51 21 
A51 H11 H11 H 0 1 N N N 3.677  37.513 48.094 -4.947 -1.698 0.015  H11 A51 22 
A51 H12 H12 H 0 1 N N N 4.095  38.381 50.397 -5.577 0.680  -0.060 H12 A51 23 
A51 H13 H13 H 0 1 N N N 2.222  38.511 52.040 -3.836 2.419  -0.087 H13 A51 24 
A51 H14 H14 H 0 1 N N N -0.071 37.778 51.389 -1.459 1.785  -0.028 H14 A51 25 
# 
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 
A51 C1  C2  SING N N 1  
A51 C1  O5  SING N N 2  
A51 C2  C3  SING N N 3  
A51 C3  C4  SING N N 4  
A51 C3  C7  DOUB N N 5  
A51 C4  O5  SING N N 6  
A51 C4  O6  DOUB N N 7  
A51 C7  N8  SING N N 8  
A51 N8  C9  SING N E 9  
A51 C9  C10 DOUB N N 10 
A51 C9  C14 SING N N 11 
A51 C10 C11 SING N N 12 
A51 C11 C12 DOUB N N 13 
A51 C12 C13 SING N N 14 
A51 C13 C14 DOUB N N 15 
A51 C1  H1  SING Y N 16 
A51 C1  H1A SING Y N 17 
A51 C2  H2  SING Y N 18 
A51 C2  H2A SING N N 19 
A51 C7  H7  SING Y N 20 
A51 N8  HN8 SING N N 21 
A51 C10 H10 SING Y N 22 
A51 C11 H11 SING N N 23 
A51 C12 H12 SING Y N 24 
A51 C13 H13 SING N N 25 
A51 C14 H14 SING N N 26 
# 
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 
A51 SMILES           ACDLabs              10.04 O=C/2OCCC\2=C\Nc1ccccc1                                                          
A51 InChI            InChI                1.02b InChI=1/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+ 
A51 InChIKey         InChI                1.02b BKXNPYSVWOVZGX-CMDGGOBGBG                                                        
A51 SMILES_CANONICAL CACTVS               3.341 O=C1OCC\C1=C/Nc2ccccc2                                                           
A51 SMILES           CACTVS               3.341 O=C1OCCC1=CNc2ccccc2                                                             
A51 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)N\C=C\2/CCOC2=O                                                        
A51 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NC=C2CCOC2=O                                                           
# 
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 
A51 "SYSTEMATIC NAME" ACDLabs              10.04 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one 
A51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3E)-3-(phenylazanylmethylidene)oxolan-2-one            
# 
