data_BR1 # _chem_comp.id BR1 _chem_comp.name "(1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-14 _chem_comp.pdbx_modified_date 2021-03-13 _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 429.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BR1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4J5P _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 BR1 C18 C18 C 0 1 Y N N 50.845 -14.436 -35.300 4.601 0.597 -1.564 C18 BR1 1 BR1 C19 C19 C 0 1 Y N N 50.367 -13.114 -35.378 5.805 -0.084 -1.576 C19 BR1 2 BR1 C20 C20 C 0 1 Y N N 51.189 -12.118 -34.839 6.022 -1.065 -0.617 C20 BR1 3 BR1 C21 C21 C 0 1 N N N 50.878 -10.671 -34.921 7.320 -1.830 -0.594 C21 BR1 4 BR1 C22 C22 C 0 1 Y N N 52.429 -12.441 -34.213 5.038 -1.332 0.316 C22 BR1 5 BR1 N2 N2 N 0 1 Y N N 52.879 -13.701 -34.143 3.899 -0.670 0.307 N2 BR1 6 BR1 C17 C17 C 0 1 Y N N 52.080 -14.684 -34.658 3.651 0.276 -0.593 C17 BR1 7 BR1 C16 C16 C 0 1 Y N N 52.593 -16.014 -34.578 2.362 0.997 -0.562 C16 BR1 8 BR1 O2 O2 O 0 1 Y N N 51.934 -17.090 -35.028 1.391 0.871 0.369 O2 BR1 9 BR1 C15 C15 C 0 1 Y N N 53.850 -16.345 -34.127 1.928 1.919 -1.460 C15 BR1 10 BR1 N1 N1 N 0 1 Y N N 53.951 -17.710 -34.265 0.714 2.326 -1.065 N1 BR1 11 BR1 C14 C14 C 0 1 Y N N 52.805 -18.134 -34.807 0.393 1.697 0.031 C14 BR1 12 BR1 C1 C1 C 0 1 N N S 52.456 -19.564 -35.140 -0.893 1.875 0.797 C1 BR1 13 BR1 O1 O1 O 0 1 N N N 52.737 -20.415 -34.026 -1.191 3.268 0.911 O1 BR1 14 BR1 C2 C2 C 0 1 N N N 50.928 -19.574 -35.509 -2.030 1.170 0.054 C2 BR1 15 BR1 C3 C3 C 0 1 N N N 50.419 -21.008 -35.866 -3.309 1.244 0.892 C3 BR1 16 BR1 C4 C4 C 0 1 N N N 48.923 -20.869 -36.223 -4.446 0.539 0.150 C4 BR1 17 BR1 C5 C5 C 0 1 N N N 48.094 -20.886 -34.947 -5.724 0.612 0.987 C5 BR1 18 BR1 C6 C6 C 0 1 N N N 46.645 -20.988 -35.431 -6.861 -0.093 0.245 C6 BR1 19 BR1 C7 C7 C 0 1 N N N 45.855 -21.379 -34.174 -8.139 -0.020 1.082 C7 BR1 20 BR1 C8 C8 C 0 1 Y N N 44.450 -21.094 -34.220 -9.260 -0.714 0.351 C8 BR1 21 BR1 C9 C9 C 0 1 Y N N 43.717 -20.747 -35.368 -10.060 -0.002 -0.522 C9 BR1 22 BR1 C10 C10 C 0 1 Y N N 42.351 -20.446 -35.272 -11.088 -0.639 -1.193 C10 BR1 23 BR1 C11 C11 C 0 1 Y N N 41.682 -20.476 -34.045 -11.314 -1.988 -0.990 C11 BR1 24 BR1 C12 C12 C 0 1 Y N N 42.398 -20.829 -32.900 -10.513 -2.700 -0.117 C12 BR1 25 BR1 C13 C13 C 0 1 Y N N 43.757 -21.145 -32.995 -9.483 -2.064 0.550 C13 BR1 26 BR1 H1 H1 H 0 1 N N N 50.276 -15.250 -35.725 4.401 1.368 -2.293 H1 BR1 27 BR1 H2 H2 H 0 1 N N N 49.415 -12.881 -35.831 6.559 0.142 -2.316 H2 BR1 28 BR1 H3 H3 H 0 1 N N N 51.725 -10.084 -34.537 7.144 -2.831 -0.199 H3 BR1 29 BR1 H4 H4 H 0 1 N N N 50.680 -10.389 -35.966 7.717 -1.904 -1.606 H4 BR1 30 BR1 H6 H6 H 0 1 N N N 53.022 -11.647 -33.783 5.205 -2.094 1.062 H6 BR1 31 BR1 H7 H7 H 0 1 N N N 54.602 -15.672 -33.744 2.464 2.261 -2.333 H7 BR1 32 BR1 H8 H8 H 0 1 N N N 53.031 -19.883 -36.022 -0.786 1.444 1.792 H8 BR1 33 BR1 H9 H9 H 0 1 N N N 53.666 -20.385 -33.831 -1.299 3.718 0.062 H9 BR1 34 BR1 H10 H10 H 0 1 N N N 50.768 -18.915 -36.375 -2.196 1.660 -0.905 H10 BR1 35 BR1 H11 H11 H 0 1 N N N 50.353 -19.197 -34.650 -1.764 0.126 -0.111 H11 BR1 36 BR1 H12 H12 H 0 1 N N N 50.543 -21.680 -35.004 -3.143 0.754 1.852 H12 BR1 37 BR1 H13 H13 H 0 1 N N N 50.979 -21.407 -36.725 -3.575 2.288 1.058 H13 BR1 38 BR1 H14 H14 H 0 1 N N N 48.759 -19.920 -36.754 -4.612 1.028 -0.810 H14 BR1 39 BR1 H15 H15 H 0 1 N N N 48.620 -21.707 -36.868 -4.179 -0.505 -0.016 H15 BR1 40 BR1 H16 H16 H 0 1 N N N 48.358 -21.753 -34.324 -5.558 0.123 1.947 H16 BR1 41 BR1 H17 H17 H 0 1 N N N 48.247 -19.961 -34.372 -5.990 1.656 1.153 H17 BR1 42 BR1 H18 H18 H 0 1 N N N 46.297 -20.022 -35.826 -7.027 0.396 -0.715 H18 BR1 43 BR1 H19 H19 H 0 1 N N N 46.547 -21.759 -36.209 -6.595 -1.137 0.079 H19 BR1 44 BR1 H20 H20 H 0 1 N N N 45.977 -22.461 -34.019 -7.974 -0.509 2.042 H20 BR1 45 BR1 H21 H21 H 0 1 N N N 46.284 -20.835 -33.320 -8.406 1.024 1.248 H21 BR1 46 BR1 H22 H22 H 0 1 N N N 44.209 -20.712 -36.329 -9.884 1.051 -0.681 H22 BR1 47 BR1 H23 H23 H 0 1 N N N 41.804 -20.185 -36.166 -11.714 -0.083 -1.875 H23 BR1 48 BR1 H24 H24 H 0 1 N N N 40.632 -20.231 -33.984 -12.117 -2.485 -1.514 H24 BR1 49 BR1 H25 H25 H 0 1 N N N 41.903 -20.858 -31.941 -10.690 -3.753 0.041 H25 BR1 50 BR1 H26 H26 H 0 1 N N N 44.291 -21.437 -32.103 -8.854 -2.621 1.229 H26 BR1 51 BR1 BR1 BR1 BR 0 0 N Y N ? ? ? 8.614 -0.892 0.551 BR1 BR1 52 # # 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 BR1 C4 C3 SING N N 1 BR1 C4 C5 SING N N 2 BR1 C3 C2 SING N N 3 BR1 C2 C1 SING N N 4 BR1 C6 C5 SING N N 5 BR1 C6 C7 SING N N 6 BR1 C19 C18 DOUB Y N 7 BR1 C19 C20 SING Y N 8 BR1 C9 C10 DOUB Y N 9 BR1 C9 C8 SING Y N 10 BR1 C18 C17 SING Y N 11 BR1 C10 C11 SING Y N 12 BR1 C1 C14 SING N N 13 BR1 C1 O1 SING N N 14 BR1 O2 C14 SING Y N 15 BR1 O2 C16 SING Y N 16 BR1 C21 C20 SING N N 17 BR1 C20 C22 DOUB Y N 18 BR1 C14 N1 DOUB Y N 19 BR1 C17 C16 SING N N 20 BR1 C17 N2 DOUB Y N 21 BR1 C16 C15 DOUB Y N 22 BR1 N1 C15 SING Y N 23 BR1 C8 C7 SING N N 24 BR1 C8 C13 DOUB Y N 25 BR1 C22 N2 SING Y N 26 BR1 C11 C12 DOUB Y N 27 BR1 C13 C12 SING Y N 28 BR1 C18 H1 SING N N 29 BR1 C19 H2 SING N N 30 BR1 C21 H3 SING N N 31 BR1 C21 H4 SING N N 32 BR1 C22 H6 SING N N 33 BR1 C15 H7 SING N N 34 BR1 C1 H8 SING N N 35 BR1 O1 H9 SING N N 36 BR1 C2 H10 SING N N 37 BR1 C2 H11 SING N N 38 BR1 C3 H12 SING N N 39 BR1 C3 H13 SING N N 40 BR1 C4 H14 SING N N 41 BR1 C4 H15 SING N N 42 BR1 C5 H16 SING N N 43 BR1 C5 H17 SING N N 44 BR1 C6 H18 SING N N 45 BR1 C6 H19 SING N N 46 BR1 C7 H20 SING N N 47 BR1 C7 H21 SING N N 48 BR1 C9 H22 SING N N 49 BR1 C10 H23 SING N N 50 BR1 C11 H24 SING N N 51 BR1 C12 H25 SING N N 52 BR1 C13 H26 SING N N 53 BR1 C21 BR1 SING N N 54 # # 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 BR1 SMILES ACDLabs 12.01 "BrCc1ccc(nc1)c2oc(nc2)C(O)CCCCCCc3ccccc3" BR1 InChI InChI 1.03 "InChI=1S/C22H25BrN2O2/c23-14-18-12-13-19(24-15-18)21-16-25-22(27-21)20(26)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15-16,20,26H,1-2,4,7-8,11,14H2/t20-/m0/s1" BR1 InChIKey InChI 1.03 LMYCIAKTMGFSLZ-FQEVSTJZSA-N BR1 SMILES_CANONICAL CACTVS 3.370 "O[C@@H](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3" BR1 SMILES CACTVS 3.370 "O[CH](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3" BR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCCCC[C@@H](c2ncc(o2)c3ccc(cn3)CBr)O" BR1 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccc(cn3)CBr)O" # # 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 BR1 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol" BR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S)-1-[5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl]-7-phenyl-heptan-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BR1 "Create component" 2013-02-14 RCSB BR1 "Initial release" 2013-05-01 RCSB BR1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BR1 _pdbx_chem_comp_synonyms.name "1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##