data_UWU
# 
_chem_comp.id                                    UWU 
_chem_comp.name                                  6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 Cl O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-06-10 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        272.683 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UWU 
_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        4AX6 
_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 
UWU C16 C16 C  0 1 Y N N -42.228 -18.175 -25.901 3.056  -0.411 1.054  C16 UWU 1  
UWU C15 C15 C  0 1 Y N N -42.535 -17.270 -26.919 4.002  -1.416 1.055  C15 UWU 2  
UWU C14 C14 C  0 1 Y N N -42.231 -15.917 -26.763 4.086  -2.291 -0.014 C14 UWU 3  
UWU C13 C13 C  0 1 Y N N -41.618 -15.472 -25.592 3.224  -2.165 -1.089 C13 UWU 4  
UWU C12 C12 C  0 1 Y N N -41.307 -16.379 -24.579 2.274  -1.165 -1.101 C12 UWU 5  
UWU C11 C11 C  0 1 Y N N -41.602 -17.741 -24.725 2.184  -0.279 -0.027 C11 UWU 6  
UWU C4  C4  C  0 1 N N N -41.288 -18.630 -23.683 1.167  0.796  -0.033 C4  UWU 7  
UWU C3  C3  C  0 1 N N N -41.523 -18.217 -22.375 1.537  2.128  -0.073 C3  UWU 8  
UWU C2  C2  C  0 1 N N N -41.229 -19.053 -21.299 0.544  3.122  -0.079 C2  UWU 9  
UWU O2  O2  O  0 1 N N N -41.456 -18.650 -20.158 0.879  4.293  -0.114 O2  UWU 10 
UWU O8  O8  O  0 1 N N N -40.712 -20.309 -21.476 -0.763 2.818  -0.047 O8  UWU 11 
UWU C8A C8A C  0 1 Y N N -40.475 -20.721 -22.759 -1.197 1.539  -0.007 C8A UWU 12 
UWU C8  C8  C  0 1 Y N N -39.935 -21.995 -22.940 -2.555 1.255  0.025  C8  UWU 13 
UWU C4A C4A C  0 1 Y N N -40.750 -19.912 -23.870 -0.271 0.482  -0.005 C4A UWU 14 
UWU C5  C5  C  0 1 Y N N -40.476 -20.407 -25.144 -0.717 -0.841 0.031  C5  UWU 15 
UWU C6  C6  C  0 1 Y N N -39.943 -21.680 -25.321 -2.058 -1.106 0.057  C6  UWU 16 
UWU CL  CL  CL 0 0 N N N -39.635 -22.216 -26.936 -2.612 -2.750 0.101  CL  UWU 17 
UWU C7  C7  C  0 1 Y N N -39.672 -22.494 -24.216 -2.981 -0.062 0.066  C7  UWU 18 
UWU O7  O7  O  0 1 N N N -39.137 -23.748 -24.384 -4.310 -0.339 0.098  O7  UWU 19 
UWU H16 H16 H  0 1 N N N -42.475 -19.219 -26.021 2.989  0.269  1.891  H16 UWU 20 
UWU H15 H15 H  0 1 N N N -43.007 -17.617 -27.826 4.678  -1.519 1.890  H15 UWU 21 
UWU H14 H14 H  0 1 N N N -42.470 -15.215 -27.548 4.828  -3.075 -0.009 H14 UWU 22 
UWU H13 H13 H  0 1 N N N -41.384 -14.425 -25.470 3.295  -2.851 -1.920 H13 UWU 23 
UWU H12 H12 H  0 1 N N N -40.834 -16.028 -23.674 1.602  -1.067 -1.941 H12 UWU 24 
UWU H3  H3  H  0 1 N N N -41.938 -17.237 -22.191 2.581  2.401  -0.099 H3  UWU 25 
UWU H8  H8  H  0 1 N N N -39.717 -22.606 -22.077 -3.276 2.059  0.020  H8  UWU 26 
UWU H5  H5  H  0 1 N N N -40.681 -19.792 -26.008 -0.005 -1.653 0.037  H5  UWU 27 
UWU H7  H7  H  0 1 N N N -39.025 -23.923 -25.311 -4.712 -0.441 -0.776 H7  UWU 28 
# 
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 
UWU C16 C15 SING Y N 1  
UWU C16 C11 DOUB Y N 2  
UWU C15 C14 DOUB Y N 3  
UWU C14 C13 SING Y N 4  
UWU C13 C12 DOUB Y N 5  
UWU C12 C11 SING Y N 6  
UWU C11 C4  SING N N 7  
UWU C4  C3  DOUB N N 8  
UWU C4  C4A SING N N 9  
UWU C3  C2  SING N N 10 
UWU C2  O2  DOUB N N 11 
UWU C2  O8  SING N N 12 
UWU O8  C8A SING N N 13 
UWU C8A C8  DOUB Y N 14 
UWU C8A C4A SING Y N 15 
UWU C8  C7  SING Y N 16 
UWU C4A C5  DOUB Y N 17 
UWU C5  C6  SING Y N 18 
UWU C6  CL  SING N N 19 
UWU C6  C7  DOUB Y N 20 
UWU C7  O7  SING N N 21 
UWU C16 H16 SING N N 22 
UWU C15 H15 SING N N 23 
UWU C14 H14 SING N N 24 
UWU C13 H13 SING N N 25 
UWU C12 H12 SING N N 26 
UWU C3  H3  SING N N 27 
UWU C8  H8  SING N N 28 
UWU C5  H5  SING N N 29 
UWU O7  H7  SING N N 30 
# 
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 
UWU SMILES           ACDLabs              12.01 "Clc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3"                                                   
UWU InChI            InChI                1.03  "InChI=1S/C15H9ClO3/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,17H" 
UWU InChIKey         InChI                1.03  TUQNFQUMZKUALD-UHFFFAOYSA-N                                                            
UWU SMILES_CANONICAL CACTVS               3.385 "Oc1cc2OC(=O)C=C(c3ccccc3)c2cc1Cl"                                                     
UWU SMILES           CACTVS               3.385 "Oc1cc2OC(=O)C=C(c3ccccc3)c2cc1Cl"                                                     
UWU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)Cl"                                                 
UWU SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)Cl"                                                 
# 
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 
UWU "SYSTEMATIC NAME" ACDLabs              12.01 6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one  
UWU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UWU "Create component"   2012-06-10 EBI  
UWU "Create component"   2012-06-11 EBI  
UWU "Other modification" 2012-06-10 EBI  
UWU "Initial release"    2013-01-18 RCSB 
UWU "Modify descriptor"  2014-09-05 RCSB 
# 
