data_SQY # _chem_comp.id SQY _chem_comp.name "methyl (2~{R})-3-(4-bromophenyl)-2-pyridin-4-yl-propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 Br N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 320.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SQY _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 5R9I _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 SQY C4 C1 C 0 1 Y N N 49.790 117.875 32.850 0.223 0.682 0.580 C4 SQY 1 SQY C5 C2 C 0 1 Y N N 50.459 118.901 33.528 0.915 1.653 -0.119 C5 SQY 2 SQY C6 C3 C 0 1 Y N N 51.740 119.295 33.114 2.274 1.517 -0.331 C6 SQY 3 SQY C7 C4 C 0 1 Y N N 52.293 118.645 32.019 2.941 0.408 0.156 C7 SQY 4 SQY C8 C5 C 0 1 Y N N 51.663 117.609 31.359 2.249 -0.564 0.855 C8 SQY 5 SQY C10 C6 C 0 1 Y N N 47.104 119.391 32.195 -3.499 0.436 -0.178 C10 SQY 6 SQY C13 C7 C 0 1 Y N N 47.378 121.600 31.306 -5.529 0.233 1.062 C13 SQY 7 SQY N N1 N 0 1 Y N N 46.503 122.144 32.182 -6.177 0.889 0.120 N SQY 8 SQY C C8 C 0 1 N N N 46.011 117.248 32.308 -1.766 -1.304 -0.344 C SQY 9 SQY O O1 O 0 1 N N N 45.496 116.935 33.364 -2.688 -2.076 -0.221 O SQY 10 SQY C1 C9 C 0 1 N N N 44.077 116.408 31.244 -0.342 -3.211 -0.471 C1 SQY 11 SQY C11 C10 C 0 1 Y N N 46.208 119.923 33.122 -4.214 1.122 -1.147 C11 SQY 12 SQY C12 C11 C 0 1 Y N N 45.937 121.301 33.077 -5.568 1.332 -0.962 C12 SQY 13 SQY C14 C12 C 0 1 Y N N 47.710 120.247 31.272 -4.174 -0.015 0.946 C14 SQY 14 SQY C2 C13 C 0 1 N N R 47.374 117.904 32.150 -2.023 0.181 -0.345 C2 SQY 15 SQY C3 C14 C 0 1 N N N 48.395 117.459 33.232 -1.259 0.831 0.811 C3 SQY 16 SQY C9 C15 C 0 1 Y N N 50.405 117.225 31.776 0.889 -0.429 1.063 C9 SQY 17 SQY O1 O2 O 0 1 N N N 45.351 117.015 31.148 -0.515 -1.769 -0.481 O1 SQY 18 SQY BR BR1 BR 0 0 N N N 53.966 119.274 31.263 4.801 0.221 -0.134 BR SQY 19 SQY H1 H1 H 0 1 N N N 49.989 119.389 34.369 0.393 2.519 -0.499 H1 SQY 20 SQY H2 H2 H 0 1 N N N 52.278 120.077 33.629 2.814 2.276 -0.877 H2 SQY 21 SQY H3 H3 H 0 1 N N N 52.145 117.109 30.532 2.769 -1.432 1.232 H3 SQY 22 SQY H4 H4 H 0 1 N N N 47.849 122.255 30.588 -6.062 -0.115 1.935 H4 SQY 23 SQY H5 H5 H 0 1 N N N 43.656 116.277 30.236 -0.703 -3.614 0.476 H5 SQY 24 SQY H6 H6 H 0 1 N N N 44.174 115.426 31.731 -0.909 -3.650 -1.292 H6 SQY 25 SQY H7 H7 H 0 1 N N N 43.410 117.048 31.840 0.714 -3.451 -0.589 H7 SQY 26 SQY H8 H8 H 0 1 N N N 45.733 119.290 33.857 -3.720 1.487 -2.035 H8 SQY 27 SQY H9 H9 H 0 1 N N N 45.240 121.709 33.794 -6.132 1.865 -1.713 H9 SQY 28 SQY H10 H10 H 0 1 N N N 48.419 119.869 30.550 -3.648 -0.553 1.721 H10 SQY 29 SQY H11 H11 H 0 1 N N N 47.780 117.645 31.161 -1.685 0.607 -1.289 H11 SQY 30 SQY H12 H12 H 0 1 N N N 48.129 117.925 34.192 -1.532 0.343 1.747 H12 SQY 31 SQY H13 H13 H 0 1 N N N 48.360 116.364 33.333 -1.513 1.889 0.865 H13 SQY 32 SQY H14 H14 H 0 1 N N N 49.893 116.419 31.271 0.348 -1.188 1.609 H14 SQY 33 # # 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 SQY O1 C1 SING N N 1 SQY O1 C SING N N 2 SQY BR C7 SING N N 3 SQY C14 C13 DOUB Y N 4 SQY C14 C10 SING Y N 5 SQY C13 N SING Y N 6 SQY C8 C9 DOUB Y N 7 SQY C8 C7 SING Y N 8 SQY C9 C4 SING Y N 9 SQY C7 C6 DOUB Y N 10 SQY C2 C10 SING N N 11 SQY C2 C SING N N 12 SQY C2 C3 SING N N 13 SQY N C12 DOUB Y N 14 SQY C10 C11 DOUB Y N 15 SQY C O DOUB N N 16 SQY C4 C3 SING N N 17 SQY C4 C5 DOUB Y N 18 SQY C12 C11 SING Y N 19 SQY C6 C5 SING Y N 20 SQY C5 H1 SING N N 21 SQY C6 H2 SING N N 22 SQY C8 H3 SING N N 23 SQY C13 H4 SING N N 24 SQY C1 H5 SING N N 25 SQY C1 H6 SING N N 26 SQY C1 H7 SING N N 27 SQY C11 H8 SING N N 28 SQY C12 H9 SING N N 29 SQY C14 H10 SING N N 30 SQY C2 H11 SING N N 31 SQY C3 H12 SING N N 32 SQY C3 H13 SING N N 33 SQY C9 H14 SING N N 34 # # 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 SQY InChI InChI 1.03 "InChI=1S/C15H14BrNO2/c1-19-15(18)14(12-6-8-17-9-7-12)10-11-2-4-13(16)5-3-11/h2-9,14H,10H2,1H3/t14-/m1/s1" SQY InChIKey InChI 1.03 FZQHFNVUFKNKLS-CQSZACIVSA-N SQY SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@H](Cc1ccc(Br)cc1)c2ccncc2" SQY SMILES CACTVS 3.385 "COC(=O)[CH](Cc1ccc(Br)cc1)c2ccncc2" SQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)[C@H](Cc1ccc(cc1)Br)c2ccncc2" SQY SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)C(Cc1ccc(cc1)Br)c2ccncc2" # _pdbx_chem_comp_identifier.comp_id SQY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "methyl (2~{R})-3-(4-bromophenyl)-2-pyridin-4-yl-propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SQY "Create component" 2020-03-11 RCSB SQY "Initial release" 2020-07-22 RCSB ##