data_YZ9
# 
_chem_comp.id                                    YZ9 
_chem_comp.name                                  "7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-30 
_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                        234.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YZ9 
_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        1GCZ 
_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 
YZ9 C3   C3   C 0 1 N N N 45.413 34.814 -5.470 0.918  -0.001 5.607  C3   YZ9 1  
YZ9 C11  C11  C 0 1 N N N 46.604 33.824 -5.340 -0.308 -0.030 4.693  C11  YZ9 2  
YZ9 O1   O1   O 0 1 N N N 45.942 34.522 -3.006 -1.978 -0.063 2.585  O1   YZ9 3  
YZ9 O2   O2   O 0 1 N N N 47.656 34.181 -4.346 0.121  -0.005 3.306  O2   YZ9 4  
YZ9 C6   C6   C 0 1 Y N N 48.124 35.011 1.622  -1.679 0.132  -2.538 C6   YZ9 5  
YZ9 C5   C5   C 0 1 Y N N 47.618 34.978 -0.800 -1.281 -0.019 -0.128 C5   YZ9 6  
YZ9 C4   C4   C 0 1 Y N N 50.855 35.914 0.968  1.054  -0.177 -3.001 C4   YZ9 7  
YZ9 O3   O3   O 0 1 Y N N 50.258 35.857 -1.378 1.423  -0.427 -0.663 O3   YZ9 8  
YZ9 C2   C2   C 0 1 Y N N 48.542 35.224 0.296  -0.797 -0.025 -1.457 C2   YZ9 9  
YZ9 C1   C1   C 0 1 Y N N 49.880 35.671 -0.042 0.579  -0.206 -1.701 C1   YZ9 10 
YZ9 C7   C7   C 0 1 Y N N 49.469 35.520 -2.389 1.070  0.052  0.556  C7   YZ9 11 
YZ9 C12  C12  C 0 1 N N N 47.138 34.552 -3.187 -0.793 -0.025 2.316  C12  YZ9 12 
YZ9 O4   O4   O 0 1 N N N 51.250 35.876 3.273  0.637  0.038  -5.327 O4   YZ9 13 
YZ9 O5   O5   O 0 1 N N N 49.894 35.626 -3.482 1.900  0.500  1.325  O5   YZ9 14 
YZ9 C10  C10  C 0 1 Y N N 49.062 35.234 2.644  -1.195 0.151  -3.812 C10  YZ9 15 
YZ9 C9   C9   C 0 1 Y N N 48.057 35.009 -2.089 -0.358 0.000  0.912  C9   YZ9 16 
YZ9 C8   C8   C 0 1 Y N N 50.374 35.670 2.282  0.170  0.003  -4.053 C8   YZ9 17 
YZ9 H31  1H3  H 0 1 N N N 44.626 34.547 -6.213 0.596  -0.019 6.648  H31  YZ9 18 
YZ9 H32  2H3  H 0 1 N N N 44.946 34.974 -4.470 1.543  -0.870 5.405  H32  YZ9 19 
YZ9 H33  3H3  H 0 1 N N N 45.797 35.839 -5.681 1.489  0.908  5.420  H33  YZ9 20 
YZ9 H111 1H11 H 0 0 N N N 46.219 32.798 -5.128 -0.878 -0.940 4.880  H111 YZ9 21 
YZ9 H112 2H11 H 0 0 N N N 47.070 33.663 -6.340 -0.933 0.838  4.895  H112 YZ9 22 
YZ9 H6   H6   H 0 1 N N N 47.097 34.680 1.852  -2.739 0.238  -2.361 H6   YZ9 23 
YZ9 H5   H5   H 0 1 N N N 46.547 34.760 -0.648 -2.341 -0.029 0.074  H5   YZ9 24 
YZ9 H4   H4   H 0 1 N N N 51.881 36.257 0.753  2.110  -0.295 -3.195 H4   YZ9 25 
YZ9 HO4  HO4  H 0 1 N N N 50.928 35.712 4.151  0.844  0.962  -5.524 HO4  YZ9 26 
YZ9 H10  H10  H 0 1 N N N 48.777 35.071 3.697  -1.874 0.282  -4.641 H10  YZ9 27 
# 
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 
YZ9 C3  C11  SING N N 1  
YZ9 C3  H31  SING N N 2  
YZ9 C3  H32  SING N N 3  
YZ9 C3  H33  SING N N 4  
YZ9 C11 O2   SING N N 5  
YZ9 C11 H111 SING N N 6  
YZ9 C11 H112 SING N N 7  
YZ9 O1  C12  DOUB N N 8  
YZ9 O2  C12  SING N N 9  
YZ9 C6  C2   DOUB Y N 10 
YZ9 C6  C10  SING Y N 11 
YZ9 C6  H6   SING N N 12 
YZ9 C5  C2   SING Y N 13 
YZ9 C5  C9   DOUB Y N 14 
YZ9 C5  H5   SING N N 15 
YZ9 C4  C1   DOUB Y N 16 
YZ9 C4  C8   SING Y N 17 
YZ9 C4  H4   SING N N 18 
YZ9 O3  C1   SING Y N 19 
YZ9 O3  C7   SING Y N 20 
YZ9 C2  C1   SING Y N 21 
YZ9 C7  O5   DOUB N N 22 
YZ9 C7  C9   SING Y N 23 
YZ9 C12 C9   SING N N 24 
YZ9 O4  C8   SING N N 25 
YZ9 O4  HO4  SING N N 26 
YZ9 C10 C8   DOUB Y N 27 
YZ9 C10 H10  SING N N 28 
# 
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 
YZ9 SMILES           ACDLabs              10.04 O=C(OCC)C1=Cc2c(OC1=O)cc(O)cc2                                                   
YZ9 InChI            InChI                1.02b InChI=1/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3 
YZ9 InChIKey         InChI                1.02b IETDBZQIWIJQJG-UHFFFAOYAD                                                        
YZ9 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)C1=Cc2ccc(O)cc2OC1=O                                                     
YZ9 SMILES           CACTVS               3.341 CCOC(=O)C1=Cc2ccc(O)cc2OC1=O                                                     
YZ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)C1=Cc2ccc(cc2OC1=O)O                                                     
YZ9 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)C1=Cc2ccc(cc2OC1=O)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 
YZ9 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate" 
YZ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 7-hydroxy-2-oxo-chromene-3-carboxylate"    
# 
