data_6ZU
# 
_chem_comp.id                                    6ZU 
_chem_comp.name                                  "3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-08-03 
_chem_comp.pdbx_modified_date                    2017-03-03 
_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                        344.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6ZU 
_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        5L2N 
_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 
6ZU C2  C1  C 0 1 Y N N 35.785 -16.334 16.340 -0.630 -0.113 1.074  C2  6ZU 1  
6ZU C4  C2  C 0 1 Y N N 36.074 -17.816 14.368 -1.070 2.020  -0.006 C4  6ZU 2  
6ZU C5  C3  C 0 1 Y N N 34.678 -17.788 14.196 -2.403 1.729  -0.022 C5  6ZU 3  
6ZU C6  C4  C 0 1 Y N N 33.862 -17.026 15.066 -2.870 0.528  0.508  C6  6ZU 4  
6ZU O17 O1  O 0 1 N N N 37.867 -14.824 18.743 2.317  -1.563 2.121  O17 6ZU 5  
6ZU C8  C5  C 0 1 N N N 37.572 -15.523 17.732 1.564  -0.738 1.635  C8  6ZU 6  
6ZU O7  O2  O 0 1 N N N 36.266 -15.624 17.389 0.247  -0.994 1.602  O7  6ZU 7  
6ZU C9  C6  C 0 1 N N N 38.575 -16.253 16.895 2.098  0.461  1.120  C9  6ZU 8  
6ZU C18 C7  C 0 1 N N N 40.034 -16.171 17.268 3.583  0.711  1.175  C18 6ZU 9  
6ZU C19 C8  C 0 1 Y N N 40.870 -15.171 16.496 4.241  0.094  -0.032 C19 6ZU 10 
6ZU C24 C9  C 0 1 Y N N 40.618 -13.800 16.630 4.453  0.853  -1.168 C24 6ZU 11 
6ZU C23 C10 C 0 1 Y N N 41.415 -12.893 15.930 5.056  0.287  -2.276 C23 6ZU 12 
6ZU C22 C11 C 0 1 Y N N 42.472 -13.329 15.119 5.448  -1.039 -2.247 C22 6ZU 13 
6ZU C21 C12 C 0 1 Y N N 42.723 -14.696 14.988 5.236  -1.798 -1.112 C21 6ZU 14 
6ZU C20 C13 C 0 1 Y N N 41.929 -15.606 15.687 4.639  -1.230 -0.002 C20 6ZU 15 
6ZU C10 C14 C 0 1 N N N 38.124 -17.047 15.723 1.271  1.390  0.574  C10 6ZU 16 
6ZU C16 C15 C 0 1 N N N 39.132 -17.804 14.868 1.816  2.679  0.015  C16 6ZU 17 
6ZU C3  C16 C 0 1 Y N N 36.677 -17.099 15.418 -0.165 1.104  0.543  C3  6ZU 18 
6ZU C1  C17 C 0 1 Y N N 34.415 -16.341 16.135 -1.988 -0.390 1.054  C1  6ZU 19 
6ZU O11 O3  O 0 1 N N N 32.484 -17.000 14.960 -4.199 0.253  0.484  O11 6ZU 20 
6ZU S12 S1  S 0 1 N N N 31.640 -15.959 14.202 -4.657 -0.479 -0.769 S12 6ZU 21 
6ZU O13 O4  O 0 1 N N N 30.267 -16.437 14.135 -6.076 -0.427 -0.707 O13 6ZU 22 
6ZU O14 O5  O 0 1 N N N 32.130 -15.833 12.835 -3.946 0.153  -1.824 O14 6ZU 23 
6ZU C15 C18 C 0 1 N N N 31.864 -14.653 15.187 -4.073 -2.181 -0.539 C15 6ZU 24 
6ZU H1  H1  H 0 1 N N N 36.687 -18.391 13.690 -0.715 2.954  -0.414 H1  6ZU 25 
6ZU H2  H2  H 0 1 N N N 34.225 -18.352 13.394 -3.101 2.436  -0.445 H2  6ZU 26 
6ZU H3  H3  H 0 1 N N N 40.476 -17.167 17.114 3.771  1.785  1.182  H3  6ZU 27 
6ZU H4  H4  H 0 1 N N N 40.093 -15.905 18.334 3.994  0.264  2.080  H4  6ZU 28 
6ZU H5  H5  H 0 1 N N N 39.818 -13.450 17.266 4.147  1.888  -1.190 H5  6ZU 29 
6ZU H6  H6  H 0 1 N N N 41.214 -11.835 16.015 5.221  0.880  -3.163 H6  6ZU 30 
6ZU H7  H7  H 0 1 N N N 43.089 -12.611 14.598 5.919  -1.481 -3.113 H7  6ZU 31 
6ZU H8  H8  H 0 1 N N N 43.523 -15.046 14.352 5.542  -2.834 -1.090 H8  6ZU 32 
6ZU H9  H9  H 0 1 N N N 42.134 -16.663 15.603 4.473  -1.823 0.885  H9  6ZU 33 
6ZU H10 H10 H 0 1 N N N 40.146 -17.635 15.260 2.142  2.520  -1.013 H10 6ZU 34 
6ZU H11 H11 H 0 1 N N N 38.902 -18.879 14.896 1.038  3.441  0.036  H11 6ZU 35 
6ZU H12 H12 H 0 1 N N N 39.076 -17.444 13.830 2.663  3.007  0.618  H12 6ZU 36 
6ZU H13 H13 H 0 1 N N N 33.771 -15.806 16.817 -2.358 -1.319 1.463  H13 6ZU 37 
6ZU H14 H14 H 0 1 N N N 31.454 -14.871 16.184 -4.519 -2.600 0.363  H14 6ZU 38 
6ZU H15 H15 H 0 1 N N N 32.939 -14.438 15.271 -4.360 -2.784 -1.400 H15 6ZU 39 
6ZU H16 H16 H 0 1 N N N 31.348 -13.780 14.761 -2.987 -2.182 -0.440 H16 6ZU 40 
# 
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 
6ZU O14 S12 DOUB N N 1  
6ZU O13 S12 DOUB N N 2  
6ZU C5  C4  DOUB Y N 3  
6ZU C5  C6  SING Y N 4  
6ZU S12 O11 SING N N 5  
6ZU S12 C15 SING N N 6  
6ZU C4  C3  SING Y N 7  
6ZU C16 C10 SING N N 8  
6ZU O11 C6  SING N N 9  
6ZU C21 C22 DOUB Y N 10 
6ZU C21 C20 SING Y N 11 
6ZU C6  C1  DOUB Y N 12 
6ZU C22 C23 SING Y N 13 
6ZU C3  C10 SING N N 14 
6ZU C3  C2  DOUB Y N 15 
6ZU C20 C19 DOUB Y N 16 
6ZU C10 C9  DOUB N N 17 
6ZU C23 C24 DOUB Y N 18 
6ZU C1  C2  SING Y N 19 
6ZU C2  O7  SING N N 20 
6ZU C19 C24 SING Y N 21 
6ZU C19 C18 SING N N 22 
6ZU C9  C18 SING N N 23 
6ZU C9  C8  SING N N 24 
6ZU O7  C8  SING N N 25 
6ZU C8  O17 DOUB N N 26 
6ZU C4  H1  SING N N 27 
6ZU C5  H2  SING N N 28 
6ZU C18 H3  SING N N 29 
6ZU C18 H4  SING N N 30 
6ZU C24 H5  SING N N 31 
6ZU C23 H6  SING N N 32 
6ZU C22 H7  SING N N 33 
6ZU C21 H8  SING N N 34 
6ZU C20 H9  SING N N 35 
6ZU C16 H10 SING N N 36 
6ZU C16 H11 SING N N 37 
6ZU C16 H12 SING N N 38 
6ZU C1  H13 SING N N 39 
6ZU C15 H14 SING N N 40 
6ZU C15 H15 SING N N 41 
6ZU C15 H16 SING N N 42 
# 
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 
6ZU SMILES           ACDLabs              12.01 "c23OC(=O)C(Cc1ccccc1)=C(C)c2ccc(c3)OS(C)(=O)=O"                                                                  
6ZU InChI            InChI                1.03  "InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3" 
6ZU InChIKey         InChI                1.03  FNVRQJZWEFVUOH-UHFFFAOYSA-N                                                                                       
6ZU SMILES_CANONICAL CACTVS               3.385 "CC1=C(Cc2ccccc2)C(=O)Oc3cc(O[S](C)(=O)=O)ccc13"                                                                  
6ZU SMILES           CACTVS               3.385 "CC1=C(Cc2ccccc2)C(=O)Oc3cc(O[S](C)(=O)=O)ccc13"                                                                  
6ZU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O)C)Cc3ccccc3"                                                                    
6ZU SMILES           "OpenEye OEToolkits" 2.0.5 "CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O)C)Cc3ccccc3"                                                                    
# 
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 
6ZU "SYSTEMATIC NAME" ACDLabs              12.01 "3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate"            
6ZU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[4-methyl-2-oxidanylidene-3-(phenylmethyl)chromen-7-yl] methanesulfonate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6ZU "Create component" 2016-08-03 RCSB 
6ZU "Initial release"  2017-03-08 RCSB 
# 
