data_D72
# 
_chem_comp.id                                    D72 
_chem_comp.name                                  "(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 Cl2 F3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-13 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        385.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D72 
_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        3NTG 
_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 
D72 C1   C1   C  0 1 Y N N 60.022 45.711 77.973 0.193  2.113  0.175  C1   D72 1  
D72 C2   C2   C  0 1 Y N N 57.612 44.441 77.397 0.904  -0.554 -0.253 C2   D72 2  
D72 C3   C3   C  0 1 Y N N 58.825 46.300 78.304 -0.755 1.197  -0.285 C3   D72 3  
D72 C4   C4   C  0 1 Y N N 60.004 44.473 77.369 1.483  1.693  0.418  C4   D72 4  
D72 C5   C5   C  0 1 Y N N 58.812 43.842 77.071 1.841  0.364  0.206  C5   D72 5  
D72 C6   C6   C  0 1 Y N N 57.633 45.668 78.013 -0.393 -0.146 -0.501 C6   D72 6  
D72 C7   C7   C  0 1 N N N 58.780 47.614 78.895 -2.141 1.601  -0.556 C7   D72 7  
D72 CL8  CL8  CL 0 0 N N N 61.504 43.739 76.966 2.668  2.826  0.990  CL8  D72 8  
D72 O9   O9   O  0 1 N N N 58.842 42.601 76.463 3.115  -0.038 0.450  O9   D72 9  
D72 O10  O10  O  0 1 N N N 56.402 46.222 78.311 -1.330 -1.017 -0.950 O10  D72 10 
D72 C11  C11  C  0 1 N N N 57.609 47.987 79.399 -3.076 0.623  -0.674 C11  D72 11 
D72 C12  C12  C  0 1 N N N 57.578 49.411 79.883 -4.423 0.957  -0.954 C12  D72 12 
D72 C13  C13  C  0 1 N N R 56.428 47.090 79.464 -2.673 -0.819 -0.507 C13  D72 13 
D72 C14  C14  C  0 1 N N N 56.357 46.338 80.796 -2.782 -1.207 0.969  C14  D72 14 
D72 O15  O15  O  0 1 N N N 56.278 49.885 80.243 -5.350 -0.017 -1.072 O15  D72 15 
D72 O16  O16  O  0 1 N N N 58.672 50.040 79.836 -4.745 2.123  -1.089 O16  D72 16 
D72 C17  C17  C  0 1 N N N 58.268 42.764 75.163 4.040  0.046  -0.636 C17  D72 17 
D72 C18  C18  C  0 1 N N N 58.903 41.807 74.185 5.413  -0.447 -0.174 C18  D72 18 
D72 C19  C19  C  0 1 N N N 60.198 42.419 73.715 5.331  -1.935 0.172  C19  D72 19 
D72 C20  C20  C  0 1 N N N 58.023 41.622 72.979 6.433  -0.240 -1.296 C20  D72 20 
D72 F21  F21  F  0 1 N N N 56.294 47.176 81.859 -1.917 -0.408 1.725  F21  D72 21 
D72 F22  F22  F  0 1 N N N 57.435 45.547 81.036 -4.097 -1.014 1.406  F22  D72 22 
D72 F23  F23  F  0 1 N N N 55.230 45.584 80.861 -2.431 -2.552 1.125  F23  D72 23 
D72 CL24 CL24 CL 0 0 N N N 56.086 43.693 77.050 1.361  -2.208 -0.514 CL24 D72 24 
D72 H1   H1   H  0 1 N N N 60.957 46.209 78.182 -0.082 3.145  0.336  H1   D72 25 
D72 H7   H7   H  0 1 N N N 59.647 48.257 78.926 -2.408 2.643  -0.657 H7   D72 26 
D72 H13  H13  H  0 1 N N N 55.514 47.700 79.430 -3.342 -1.450 -1.092 H13  D72 27 
D72 H17  H17  H  0 1 N N N 57.188 42.562 75.217 3.690  -0.574 -1.461 H17  D72 28 
D72 H17A H17A H  0 0 N N N 58.437 43.796 74.820 4.119  1.082  -0.967 H17A D72 29 
D72 H18  H18  H  0 1 N N N 59.058 40.836 74.677 5.724  0.115  0.707  H18  D72 30 
D72 H19  H19  H  0 1 N N N 60.685 41.742 72.998 4.605  -2.082 0.972  H19  D72 31 
D72 H19A H19A H  0 0 N N N 59.992 43.383 73.226 5.020  -2.496 -0.709 H19A D72 32 
D72 H19B H19B H  0 0 N N N 60.862 42.579 74.577 6.309  -2.286 0.501  H19B D72 33 
D72 H20  H20  H  0 1 N N N 58.502 40.922 72.279 6.491  0.820  -1.543 H20  D72 34 
D72 H20A H20A H  0 0 N N N 57.050 41.217 73.294 7.411  -0.591 -0.968 H20A D72 35 
D72 H20B H20B H  0 0 N N N 57.873 42.592 72.482 6.122  -0.802 -2.177 H20B D72 36 
D72 H131 H131 H  0 0 N N N 56.327 50.808 80.464 -6.240 0.308  -1.263 H131 D72 37 
# 
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 
D72 C1  C3   DOUB Y N 1  
D72 C1  C4   SING Y N 2  
D72 C1  H1   SING N N 3  
D72 C2  C5   SING Y N 4  
D72 C2  C6   DOUB Y N 5  
D72 C2  CL24 SING N N 6  
D72 C3  C6   SING Y N 7  
D72 C3  C7   SING N N 8  
D72 C4  C5   DOUB Y N 9  
D72 C4  CL8  SING N N 10 
D72 C5  O9   SING N N 11 
D72 C6  O10  SING N N 12 
D72 C7  C11  DOUB N N 13 
D72 C7  H7   SING N N 14 
D72 O9  C17  SING N N 15 
D72 O10 C13  SING N N 16 
D72 C11 C12  SING N N 17 
D72 C11 C13  SING N N 18 
D72 C12 O15  SING N N 19 
D72 C12 O16  DOUB N N 20 
D72 C13 C14  SING N N 21 
D72 C13 H13  SING N N 22 
D72 C14 F21  SING N N 23 
D72 C14 F22  SING N N 24 
D72 C14 F23  SING N N 25 
D72 C17 C18  SING N N 26 
D72 C17 H17  SING N N 27 
D72 C17 H17A SING N N 28 
D72 C18 C19  SING N N 29 
D72 C18 C20  SING N N 30 
D72 C18 H18  SING N N 31 
D72 C19 H19  SING N N 32 
D72 C19 H19A SING N N 33 
D72 C19 H19B SING N N 34 
D72 C20 H20  SING N N 35 
D72 C20 H20A SING N N 36 
D72 C20 H20B SING N N 37 
D72 O15 H131 SING N N 38 
# 
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 
D72 SMILES           ACDLabs              12.01 "O=C(O)C1=Cc2c(OC1C(F)(F)F)c(Cl)c(OCC(C)C)c(Cl)c2"                                                                                      
D72 SMILES_CANONICAL CACTVS               3.370 "CC(C)COc1c(Cl)cc2C=C([C@@H](Oc2c1Cl)C(F)(F)F)C(O)=O"                                                                                   
D72 SMILES           CACTVS               3.370 "CC(C)COc1c(Cl)cc2C=C([CH](Oc2c1Cl)C(F)(F)F)C(O)=O"                                                                                     
D72 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)COc1c(cc2c(c1Cl)O[C@H](C(=C2)C(=O)O)C(F)(F)F)Cl"                                                                                  
D72 SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)COc1c(cc2c(c1Cl)OC(C(=C2)C(=O)O)C(F)(F)F)Cl"                                                                                      
D72 InChI            InChI                1.03  "InChI=1S/C15H13Cl2F3O4/c1-6(2)5-23-12-9(16)4-7-3-8(14(21)22)13(15(18,19)20)24-11(7)10(12)17/h3-4,6,13H,5H2,1-2H3,(H,21,22)/t13-/m1/s1" 
D72 InChIKey         InChI                1.03  FQKMILFVTQADHR-CYBMUJFWSA-N                                                                                                             
# 
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 
D72 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid" 
D72 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
D72 "Create component"  2010-07-13 RCSB 
D72 "Modify descriptor" 2011-06-04 RCSB 
# 
