data_416 # _chem_comp.id 416 _chem_comp.name "(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 Cl F3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-13 _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 334.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 416 _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 3MQE _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 416 C1 C1 C 0 1 Y N N 35.242 -47.183 16.584 1.008 -1.662 0.260 C1 416 1 416 F1 F1 F 0 1 N N N 32.665 -46.951 13.006 -2.127 2.766 0.502 F1 416 2 416 O1 O1 O 0 1 N N N 31.899 -46.008 15.634 -1.052 0.916 -1.311 O1 416 3 416 CL1 CL1 CL 0 0 N N N 36.247 -49.179 17.996 3.635 -1.870 0.863 CL1 416 4 416 C2 C2 C 0 1 Y N N 32.578 -47.863 16.917 1.289 0.884 -0.843 C2 416 5 416 F2 F2 F 0 1 N N N 32.090 -45.052 12.115 -1.256 0.898 1.487 F2 416 6 416 O2 O2 O 0 1 N N N 32.975 -42.676 13.293 -3.989 -2.529 -0.277 O2 416 7 416 C3 C3 C 0 1 Y N N 34.265 -46.392 15.988 -0.103 -0.997 -0.257 C3 416 8 416 F3 F3 F 0 1 N N N 30.605 -46.251 13.155 -3.521 1.163 1.343 F3 416 9 416 O3 O3 O 0 1 N N N 35.153 -43.045 13.632 -4.882 -0.528 -0.654 O3 416 10 416 C4 C4 C 0 1 Y N N 34.894 -48.323 17.341 2.246 -1.050 0.221 C4 416 11 416 C5 C5 C 0 1 Y N N 33.542 -48.697 17.533 2.384 0.216 -0.327 C5 416 12 416 C6 C6 C 0 1 Y N N 32.931 -46.742 16.154 0.041 0.287 -0.813 C6 416 13 416 C7 C7 C 0 1 N N N 34.611 -45.193 15.240 -1.441 -1.607 -0.238 C7 416 14 416 C8 C8 C 0 1 N N N 33.080 -49.929 18.353 3.741 0.869 -0.362 C8 416 15 416 C9 C9 C 0 1 N N N 33.620 -51.238 17.739 3.626 2.250 -1.013 C9 416 16 416 C10 C10 C 0 1 N N N 31.533 -50.103 18.394 4.272 1.021 1.065 C10 416 17 416 C11 C11 C 0 1 N N N 33.515 -49.804 19.830 4.705 0.002 -1.174 C11 416 18 416 C12 C12 C 0 1 N N N 33.632 -44.598 14.543 -2.510 -0.796 -0.441 C12 416 19 416 C13 C13 C 0 1 N N N 33.858 -43.363 13.774 -3.821 -1.336 -0.451 C13 416 20 416 C14 C14 C 0 1 N N S 32.222 -45.137 14.514 -2.298 0.680 -0.656 C14 416 21 416 C15 C15 C 0 1 N N N 31.899 -45.850 13.191 -2.301 1.392 0.698 C15 416 22 416 H1 H1 H 0 1 N N N 36.283 -46.921 16.466 0.901 -2.646 0.691 H1 416 23 416 H2 H2 H 0 1 N N N 31.531 -48.100 17.040 1.407 1.869 -1.268 H2 416 24 416 H7 H7 H 0 1 N N N 35.616 -44.798 15.246 -1.568 -2.665 -0.068 H7 416 25 416 H9 H9 H 0 1 N N N 33.278 -52.094 18.339 2.940 2.868 -0.434 H9 416 26 416 H9A H9A H 0 1 N N N 33.248 -51.341 16.709 4.608 2.723 -1.038 H9A 416 27 416 H9B H9B H 0 1 N N N 34.720 -51.213 17.731 3.249 2.142 -2.029 H9B 416 28 416 H10 H10 H 0 1 N N N 31.279 -50.992 18.990 4.354 0.038 1.528 H10 416 29 416 H10A H10A H 0 0 N N N 31.076 -49.213 18.851 5.253 1.494 1.040 H10A 416 30 416 H10B H10B H 0 0 N N N 31.151 -50.227 17.370 3.585 1.639 1.644 H10B 416 31 416 H11 H11 H 0 1 N N N 33.176 -50.689 20.389 4.327 -0.106 -2.191 H11 416 32 416 H11A H11A H 0 0 N N N 34.611 -49.734 19.884 5.687 0.475 -1.200 H11A 416 33 416 H11B H11B H 0 0 N N N 33.068 -48.900 20.269 4.787 -0.981 -0.711 H11B 416 34 416 H14 H14 H 0 1 N N N 31.587 -44.244 14.605 -3.108 1.075 -1.269 H14 416 35 416 H141 H141 H 0 0 N N N 35.229 -42.246 13.125 -5.734 -0.987 -0.643 H141 416 36 # 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 416 C1 C3 DOUB Y N 1 416 C1 C4 SING Y N 2 416 C1 H1 SING N N 3 416 F1 C15 SING N N 4 416 O1 C6 SING N N 5 416 O1 C14 SING N N 6 416 CL1 C4 SING N N 7 416 C2 C5 SING Y N 8 416 C2 C6 DOUB Y N 9 416 C2 H2 SING N N 10 416 F2 C15 SING N N 11 416 O2 C13 DOUB N N 12 416 C3 C6 SING Y N 13 416 C3 C7 SING N N 14 416 F3 C15 SING N N 15 416 O3 C13 SING N N 16 416 C4 C5 DOUB Y N 17 416 C5 C8 SING N N 18 416 C7 C12 DOUB N N 19 416 C7 H7 SING N N 20 416 C8 C9 SING N N 21 416 C8 C10 SING N N 22 416 C8 C11 SING N N 23 416 C9 H9 SING N N 24 416 C9 H9A SING N N 25 416 C9 H9B SING N N 26 416 C10 H10 SING N N 27 416 C10 H10A SING N N 28 416 C10 H10B SING N N 29 416 C11 H11 SING N N 30 416 C11 H11A SING N N 31 416 C11 H11B SING N N 32 416 C12 C13 SING N N 33 416 C12 C14 SING N N 34 416 C14 C15 SING N N 35 416 C14 H14 SING N N 36 416 O3 H141 SING N N 37 # 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 416 SMILES ACDLabs 12.01 "O=C(O)C1=Cc2c(OC1C(F)(F)F)cc(c(Cl)c2)C(C)(C)C" 416 SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1cc2O[C@@H](C(=Cc2cc1Cl)C(O)=O)C(F)(F)F" 416 SMILES CACTVS 3.370 "CC(C)(C)c1cc2O[CH](C(=Cc2cc1Cl)C(O)=O)C(F)(F)F" 416 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc2c(cc1Cl)C=C([C@H](O2)C(F)(F)F)C(=O)O" 416 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc2c(cc1Cl)C=C(C(O2)C(F)(F)F)C(=O)O" 416 InChI InChI 1.03 "InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m0/s1" 416 InChIKey InChI 1.03 QGCKNIAMHUUUDI-LBPRGKRZSA-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 416 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid" 416 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-7-tert-butyl-6-chloro-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 416 "Create component" 2010-09-13 RCSB 416 "Modify aromatic_flag" 2011-06-04 RCSB 416 "Modify descriptor" 2011-06-04 RCSB #