data_BQA # _chem_comp.id BQA _chem_comp.name "N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 Br F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-22 _chem_comp.pdbx_modified_date 2018-08-17 _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 553.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQA _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 6AR4 _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 BQA N1 N1 N 0 1 N N N -13.991 5.650 6.941 -2.604 -0.229 0.098 N1 BQA 1 BQA C2 C1 C 0 1 N N N -16.793 9.670 2.268 3.037 -3.958 0.499 C2 BQA 2 BQA C4 C2 C 0 1 N N N -17.644 8.498 0.217 5.572 -3.330 0.649 C4 BQA 3 BQA C7 C3 C 0 1 N N N -14.490 6.021 4.044 0.256 -0.044 -0.254 C7 BQA 4 BQA C6 C4 C 0 1 N N N -16.381 10.430 4.430 0.672 -4.554 0.052 C6 BQA 5 BQA C9 C5 C 0 1 Y N N -15.794 4.397 2.392 1.965 1.317 0.967 C9 BQA 6 BQA C10 C6 C 0 1 Y N N -15.968 3.819 1.143 3.120 2.076 0.994 C10 BQA 7 BQA C11 C7 C 0 1 Y N N -14.992 4.136 0.233 3.824 2.304 -0.175 C11 BQA 8 BQA F2 F1 F 0 1 N N N -16.856 7.455 11.110 -3.705 1.597 1.519 F2 BQA 9 BQA C23 C8 C 0 1 N N N -15.891 7.155 10.229 -5.089 1.401 1.454 C23 BQA 10 BQA F F2 F 0 1 N N N -16.176 7.580 8.993 -5.450 0.344 2.297 F BQA 11 BQA F1 F3 F 0 1 N N N -14.772 7.744 10.687 -5.745 2.567 1.862 F1 BQA 12 BQA C22 C9 C 0 1 Y N N -15.634 5.663 10.254 -5.483 1.071 0.038 C22 BQA 13 BQA C21 C10 C 0 1 Y N N -16.398 4.916 11.146 -6.402 1.862 -0.626 C21 BQA 14 BQA C20 C11 C 0 1 Y N N -16.214 3.552 11.247 -6.764 1.560 -1.925 C20 BQA 15 BQA C19 C12 C 0 1 Y N N -15.243 2.900 10.514 -6.207 0.467 -2.561 C19 BQA 16 BQA C18 C13 C 0 1 Y N N -14.435 3.593 9.623 -5.288 -0.325 -1.898 C18 BQA 17 BQA C17 C14 C 0 1 Y N N -14.730 4.914 9.279 -4.922 -0.019 -0.600 C17 BQA 18 BQA C16 C15 C 0 1 N N N -13.680 5.574 8.385 -3.920 -0.882 0.123 C16 BQA 19 BQA C15 C16 C 0 1 N N N -15.369 5.963 6.490 -1.698 -0.833 1.084 C15 BQA 20 BQA C14 C17 C 0 1 N N N -15.522 5.471 5.062 -0.392 -0.038 1.133 C14 BQA 21 BQA C24 C18 C 0 1 N N N -12.873 5.997 6.049 -2.023 -0.266 -1.250 C24 BQA 22 BQA C25 C19 C 0 1 N N N -13.131 5.549 4.615 -0.726 0.546 -1.270 C25 BQA 23 BQA C8 C20 C 0 1 Y N N -14.712 5.312 2.736 1.513 0.788 -0.227 C8 BQA 24 BQA C13 C21 C 0 1 Y N N -13.830 5.587 1.688 2.213 1.020 -1.396 C13 BQA 25 BQA C12 C22 C 0 1 Y N N -13.970 4.989 0.535 3.372 1.773 -1.370 C12 BQA 26 BQA BR BR1 BR 0 0 N N N -14.857 3.520 -1.514 5.405 3.342 -0.140 BR BQA 27 BQA C C23 C 0 1 N N N -14.522 7.516 3.827 0.596 -1.459 -0.646 C BQA 28 BQA O O1 O 0 1 N N N -13.469 8.131 3.547 0.198 -1.909 -1.699 O BQA 29 BQA N N2 N 0 1 N N N -15.703 8.185 3.870 1.342 -2.224 0.175 N BQA 30 BQA C1 C24 C 0 1 N N S -15.832 9.532 3.410 1.764 -3.561 -0.252 C1 BQA 31 BQA O2 O2 O 0 1 N N N -16.253 11.681 4.274 -0.354 -4.183 0.572 O2 BQA 32 BQA O1 O3 O 0 1 N N N -16.973 9.815 5.486 0.838 -5.850 -0.255 O1 BQA 33 BQA C3 C25 C 0 1 N N N -16.433 8.826 1.023 4.179 -3.024 0.094 C3 BQA 34 BQA C5 C26 C 0 1 N N N -16.957 7.425 1.019 4.782 -2.133 1.182 C5 BQA 35 BQA H2 H2 H 0 1 N N N -16.822 10.728 1.969 2.865 -3.878 1.572 H2 BQA 36 BQA H3 H3 H 0 1 N N N -17.789 9.360 2.617 3.301 -4.985 0.248 H3 BQA 37 BQA H4 H4 H 0 1 N N N -17.587 8.485 -0.881 5.674 -4.197 1.303 H4 BQA 38 BQA H5 H5 H 0 1 N N N -18.630 8.872 0.529 6.427 -3.123 0.006 H5 BQA 39 BQA H6 H6 H 0 1 N N N -16.510 4.152 3.163 1.418 1.135 1.880 H6 BQA 40 BQA H7 H7 H 0 1 N N N -16.801 3.174 0.907 3.473 2.490 1.926 H7 BQA 41 BQA H8 H8 H 0 1 N N N -17.138 5.406 11.762 -6.838 2.717 -0.128 H8 BQA 42 BQA H9 H9 H 0 1 N N N -16.844 2.982 11.914 -7.483 2.178 -2.443 H9 BQA 43 BQA H10 H10 H 0 1 N N N -15.110 1.835 10.635 -6.490 0.230 -3.576 H10 BQA 44 BQA H11 H11 H 0 1 N N N -13.572 3.107 9.193 -4.853 -1.179 -2.395 H11 BQA 45 BQA H12 H12 H 0 1 N N N -12.744 5.007 8.495 -3.853 -1.852 -0.370 H12 BQA 46 BQA H13 H13 H 0 1 N N N -13.531 6.601 8.748 -4.238 -1.020 1.156 H13 BQA 47 BQA H14 H14 H 0 1 N N N -15.536 7.049 6.530 -2.169 -0.819 2.067 H14 BQA 48 BQA H15 H15 H 0 1 N N N -16.098 5.456 7.139 -1.486 -1.863 0.798 H15 BQA 49 BQA H16 H16 H 0 1 N N N -16.525 5.756 4.713 0.286 -0.496 1.853 H16 BQA 50 BQA H17 H17 H 0 1 N N N -15.435 4.375 5.072 -0.602 0.989 1.432 H17 BQA 51 BQA H18 H18 H 0 1 N N N -11.959 5.506 6.416 -1.809 -1.299 -1.525 H18 BQA 52 BQA H19 H19 H 0 1 N N N -12.734 7.088 6.061 -2.730 0.160 -1.962 H19 BQA 53 BQA H20 H20 H 0 1 N N N -13.107 4.450 4.586 -0.941 1.582 -1.009 H20 BQA 54 BQA H21 H21 H 0 1 N N N -12.330 5.950 3.977 -0.287 0.505 -2.267 H21 BQA 55 BQA H22 H22 H 0 1 N N N -13.029 6.297 1.832 1.860 0.606 -2.329 H22 BQA 56 BQA H23 H23 H 0 1 N N N -13.230 5.182 -0.228 3.921 1.951 -2.282 H23 BQA 57 BQA H24 H24 H 0 1 N N N -16.509 7.720 4.236 1.600 -1.891 1.049 H24 BQA 58 BQA H25 H25 H 0 1 N N N -14.849 9.909 3.090 1.961 -3.554 -1.324 H25 BQA 59 BQA H26 H26 H 0 1 N N N -17.283 10.469 6.101 0.110 -6.449 -0.041 H26 BQA 60 BQA H27 H27 H 0 1 N N N -15.487 9.045 0.506 4.118 -2.616 -0.914 H27 BQA 61 BQA H28 H28 H 0 1 N N N -17.440 7.015 1.918 4.365 -2.212 2.186 H28 BQA 62 BQA H29 H29 H 0 1 N N N -16.397 6.628 0.508 5.118 -1.138 0.889 H29 BQA 63 # 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 BQA BR C11 SING N N 1 BQA C4 C5 SING N N 2 BQA C4 C3 SING N N 3 BQA C11 C12 DOUB Y N 4 BQA C11 C10 SING Y N 5 BQA C12 C13 SING Y N 6 BQA C5 C3 SING N N 7 BQA C3 C2 SING N N 8 BQA C10 C9 DOUB Y N 9 BQA C13 C8 DOUB Y N 10 BQA C2 C1 SING N N 11 BQA C9 C8 SING Y N 12 BQA C8 C7 SING N N 13 BQA C1 N SING N N 14 BQA C1 C6 SING N N 15 BQA O C DOUB N N 16 BQA C N SING N N 17 BQA C C7 SING N N 18 BQA C7 C25 SING N N 19 BQA C7 C14 SING N N 20 BQA O2 C6 DOUB N N 21 BQA C6 O1 SING N N 22 BQA C25 C24 SING N N 23 BQA C14 C15 SING N N 24 BQA C24 N1 SING N N 25 BQA C15 N1 SING N N 26 BQA N1 C16 SING N N 27 BQA C16 C17 SING N N 28 BQA F C23 SING N N 29 BQA C17 C18 DOUB Y N 30 BQA C17 C22 SING Y N 31 BQA C18 C19 SING Y N 32 BQA C23 C22 SING N N 33 BQA C23 F1 SING N N 34 BQA C23 F2 SING N N 35 BQA C22 C21 DOUB Y N 36 BQA C19 C20 DOUB Y N 37 BQA C21 C20 SING Y N 38 BQA C2 H2 SING N N 39 BQA C2 H3 SING N N 40 BQA C4 H4 SING N N 41 BQA C4 H5 SING N N 42 BQA C9 H6 SING N N 43 BQA C10 H7 SING N N 44 BQA C21 H8 SING N N 45 BQA C20 H9 SING N N 46 BQA C19 H10 SING N N 47 BQA C18 H11 SING N N 48 BQA C16 H12 SING N N 49 BQA C16 H13 SING N N 50 BQA C15 H14 SING N N 51 BQA C15 H15 SING N N 52 BQA C14 H16 SING N N 53 BQA C14 H17 SING N N 54 BQA C24 H18 SING N N 55 BQA C24 H19 SING N N 56 BQA C25 H20 SING N N 57 BQA C25 H21 SING N N 58 BQA C13 H22 SING N N 59 BQA C12 H23 SING N N 60 BQA N H24 SING N N 61 BQA C1 H25 SING N N 62 BQA O1 H26 SING N N 63 BQA C3 H27 SING N N 64 BQA C5 H28 SING N N 65 BQA C5 H29 SING N N 66 # 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 BQA SMILES ACDLabs 12.01 "N2(Cc1c(C(F)(F)F)cccc1)CCC(CC2)(c3ccc(cc3)Br)C(NC(CC4CC4)C(O)=O)=O" BQA InChI InChI 1.03 "InChI=1S/C26H28BrF3N2O3/c27-20-9-7-19(8-10-20)25(24(35)31-22(23(33)34)15-17-5-6-17)11-13-32(14-12-25)16-18-3-1-2-4-21(18)26(28,29)30/h1-4,7-10,17,22H,5-6,11-16H2,(H,31,35)(H,33,34)/t22-/m0/s1" BQA InChIKey InChI 1.03 XTCYTRMSAWHHGP-QFIPXVFZSA-N BQA SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F)c4ccc(Br)cc4" BQA SMILES CACTVS 3.385 "OC(=O)[CH](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F)c4ccc(Br)cc4" BQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](CC4CC4)C(=O)O)C(F)(F)F" BQA SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN2CCC(CC2)(c3ccc(cc3)Br)C(=O)NC(CC4CC4)C(=O)O)C(F)(F)F" # 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 BQA "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine" BQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[4-(4-bromophenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbonylamino]-3-cyclopropyl-propanoic 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 BQA "Create component" 2017-08-22 RCSB BQA "Initial release" 2018-08-22 RCSB #