data_973
# 
_chem_comp.id                                    973 
_chem_comp.name                                  (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H13 Cl O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        348.779 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     973 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
973 C1  C1  C  0 1 Y N N 7.154 -14.941 11.429 6.861  -1.617 0.465  C1  973 1  
973 C2  C2  C  0 1 Y N N 7.831 -13.754 11.177 5.723  -2.409 0.347  C2  973 2  
973 C3  C3  C  0 1 Y N N 7.118 -12.591 10.864 4.500  -1.849 0.119  C3  973 3  
973 C4  C4  C  0 1 Y N N 5.698 -12.576 10.793 4.387  -0.461 0.001  C4  973 4  
973 C5  C5  C  0 1 Y N N 5.027 -13.809 11.057 5.543  0.349  0.120  C5  973 5  
973 C6  C6  C  0 1 Y N N 5.762 -14.968 11.371 6.786  -0.261 0.355  C6  973 6  
973 C7  C7  C  0 1 Y N N 3.626 -13.879 11.007 5.424  1.745  0.000  C7  973 7  
973 C8  C8  C  0 1 Y N N 2.871 -12.753 10.700 4.213  2.324  -0.228 C8  973 8  
973 C9  C9  C  0 1 Y N N 3.502 -11.541 10.440 3.053  1.572  -0.352 C9  973 9  
973 C10 C10 C  0 1 Y N N 4.911 -11.420 10.481 3.095  0.184  -0.245 C10 973 10 
973 C11 C11 C  0 1 N N N 5.536 -10.105 10.191 1.874  -0.614 -0.376 C11 973 11 
973 C12 C12 C  0 1 N N N 4.970 -8.904  10.424 0.656  -0.018 -0.255 C12 973 12 
973 C13 C13 C  0 1 N N N 5.490 -7.611  10.112 -0.594 -0.684 -0.229 C13 973 13 
973 C14 C14 C  0 1 N N N 4.642 -6.650  10.488 -1.568 0.300  -0.093 C14 973 14 
973 C15 C15 C  0 1 N N N 3.506 -7.394  11.074 -0.891 1.542  -0.038 C15 973 15 
973 O1  O1  O  0 1 N N N 2.497 -6.893  11.545 -1.417 2.634  0.079  O1  973 16 
973 O2  O2  O  0 1 N N N 3.729 -8.744  11.027 0.432  1.313  -0.132 O2  973 17 
973 C16 C16 C  0 1 Y N N 4.729 -5.194  10.379 -3.031 0.088  -0.019 C16 973 18 
973 C17 C17 C  0 1 Y N N 5.285 -4.578  9.243  -3.727 0.407  1.148  C17 973 19 
973 C18 C18 C  0 1 Y N N 5.357 -3.181  9.148  -5.091 0.208  1.210  C18 973 20 
973 C19 C19 C  0 1 Y N N 4.868 -2.388  10.189 -5.769 -0.307 0.119  C19 973 21 
973 C20 C20 C  0 1 Y N N 4.312 -2.982  11.321 -5.083 -0.626 -1.042 C20 973 22 
973 C21 C21 C  0 1 Y N N 4.242 -4.376  11.414 -3.721 -0.425 -1.118 C21 973 23 
973 CL1 CL1 CL 0 0 N N N 4.951 -0.671  10.085 -7.485 -0.555 0.205  CL1 973 24 
973 O3  O3  O  0 1 N N N 6.707 -7.489  9.510  -0.800 -2.019 -0.320 O3  973 25 
973 H1  H1  H  0 1 N N N 7.704 -15.839 11.669 7.817  -2.083 0.650  H1  973 26 
973 H2  H2  H  0 1 N N N 8.910 -13.729 11.223 5.809  -3.482 0.438  H2  973 27 
973 H3  H3  H  0 1 N N N 7.662 -11.678 10.671 3.624  -2.475 0.029  H3  973 28 
973 H6  H6  H  0 1 N N N 5.239 -15.892 11.570 7.677  0.342  0.449  H6  973 29 
973 H7  H7  H  0 1 N N N 3.130 -14.817 11.209 6.304  2.365  0.090  H7  973 30 
973 H8  H8  H  0 1 N N N 1.794 -12.819 10.663 4.153  3.398  -0.315 H8  973 31 
973 H9  H9  H  0 1 N N N 2.904 -10.674 10.202 2.111  2.068  -0.533 H9  973 32 
973 H11 H11 H  0 1 N N N 6.525 -10.111 9.758  1.940  -1.674 -0.568 H11 973 33 
973 H17 H17 H  0 1 N N N 5.661 -5.188  8.435  -3.199 0.808  2.000  H17 973 34 
973 H18 H18 H  0 1 N N N 5.789 -2.719  8.273  -5.630 0.454  2.113  H18 973 35 
973 H20 H20 H  0 1 N N N 3.936 -2.367  12.125 -5.617 -1.028 -1.890 H20 973 36 
973 H21 H21 H  0 1 N N N 3.808 -4.830  12.293 -3.188 -0.670 -2.025 H21 973 37 
973 HO3 HO3 H  0 1 N N N 6.593 -7.461  8.567  0.011  -2.537 -0.410 HO3 973 38 
# 
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 
973 C1  C2  DOUB Y N 1  
973 C1  C6  SING Y N 2  
973 C1  H1  SING N N 3  
973 C2  C3  SING Y N 4  
973 C2  H2  SING N N 5  
973 C3  C4  DOUB Y N 6  
973 C3  H3  SING N N 7  
973 C4  C10 SING Y N 8  
973 C4  C5  SING Y N 9  
973 C5  C7  SING Y N 10 
973 C5  C6  DOUB Y N 11 
973 C6  H6  SING N N 12 
973 C7  C8  DOUB Y N 13 
973 C7  H7  SING N N 14 
973 C8  C9  SING Y N 15 
973 C8  H8  SING N N 16 
973 C9  C10 DOUB Y N 17 
973 C9  H9  SING N N 18 
973 C10 C11 SING N N 19 
973 C11 C12 DOUB N Z 20 
973 C11 H11 SING N N 21 
973 C12 C13 SING N N 22 
973 C12 O2  SING N N 23 
973 C13 O3  SING N N 24 
973 C13 C14 DOUB N N 25 
973 C14 C16 SING N N 26 
973 C14 C15 SING N N 27 
973 C15 O2  SING N N 28 
973 C15 O1  DOUB N N 29 
973 C16 C17 SING Y N 30 
973 C16 C21 DOUB Y N 31 
973 C17 C18 DOUB Y N 32 
973 C17 H17 SING N N 33 
973 C18 C19 SING Y N 34 
973 C18 H18 SING N N 35 
973 C19 CL1 SING N N 36 
973 C19 C20 DOUB Y N 37 
973 C20 C21 SING Y N 38 
973 C20 H20 SING N N 39 
973 C21 H21 SING N N 40 
973 O3  HO3 SING N N 41 
# 
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 
973 SMILES           ACDLabs              10.04 O=C2O/C(C(O)=C2c1ccc(Cl)cc1)=C\c4c3ccccc3ccc4                                                                       
973 InChI            InChI                1.02b InChI=1/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12- 
973 InChIKey         InChI                1.02b PLGHLEBIWUQEPR-PDGQHHTCBA                                                                                           
973 SMILES_CANONICAL CACTVS               3.341 OC/1=C(C(=O)OC/1=C/c2cccc3ccccc23)c4ccc(Cl)cc4                                                                      
973 SMILES           CACTVS               3.341 OC1=C(C(=O)OC1=Cc2cccc3ccccc23)c4ccc(Cl)cc4                                                                         
973 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2\C=C/3\C(=C(C(=O)O3)c4ccc(cc4)Cl)O                                                                  
973 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2C=C3C(=C(C(=O)O3)c4ccc(cc4)Cl)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 
973 "SYSTEMATIC NAME" ACDLabs              10.04 (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one 
973 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one     
# 
