data_BUV # _chem_comp.id BUV _chem_comp.name "4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H23 Cl N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-25 _chem_comp.pdbx_modified_date 2017-11-03 _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 542.973 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BUV _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 5QCK _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 BUV N14 N1 N 0 1 Y N N 40.156 -15.659 26.752 -4.035 2.588 2.179 N14 BUV 1 BUV C18 C1 C 0 1 N N S 40.384 -21.422 29.182 1.412 -1.514 0.083 C18 BUV 2 BUV C15 C2 C 0 1 N N N 39.214 -19.259 29.342 -0.909 -0.544 0.331 C15 BUV 3 BUV C19 C3 C 0 1 N N R 40.213 -22.647 28.232 1.880 -2.725 -0.745 C19 BUV 4 BUV C20 C4 C 0 1 N N N 38.940 -22.305 27.439 0.713 -3.022 -1.715 C20 BUV 5 BUV C21 C5 C 0 1 N N N 38.925 -20.797 27.366 -0.045 -1.672 -1.766 C21 BUV 6 BUV C22 C6 C 0 1 N N N 41.851 -20.987 29.142 2.338 -0.347 -0.144 C22 BUV 7 BUV C23 C7 C 0 1 Y N N 40.258 -24.045 28.806 2.129 -3.909 0.153 C23 BUV 8 BUV C24 C8 C 0 1 Y N N 40.507 -24.286 30.151 3.386 -4.481 0.209 C24 BUV 9 BUV C11 C9 C 0 1 Y N N 38.933 -15.197 25.016 -5.933 1.756 2.890 C11 BUV 10 BUV C34 C10 C 0 1 Y N N 46.709 -21.563 31.041 6.222 2.758 -0.365 C34 BUV 11 BUV C27 C11 C 0 1 Y N N 40.266 -26.424 28.421 1.329 -5.509 1.744 C27 BUV 12 BUV C33 C12 C 0 1 Y N N 46.283 -21.048 29.814 5.433 2.209 -1.380 C33 BUV 13 BUV CL1 CL1 CL 0 0 N N N 34.206 -14.452 29.869 -6.374 -0.264 -3.607 CL1 BUV 14 BUV C2 C13 C 0 1 Y N N 37.129 -13.852 27.212 -6.684 1.596 -0.082 C2 BUV 15 BUV C3 C14 C 0 1 Y N N 35.998 -13.681 27.994 -6.960 1.097 -1.341 C3 BUV 16 BUV C4 C15 C 0 1 Y N N 35.630 -14.675 28.878 -6.011 0.356 -2.026 C4 BUV 17 BUV C5 C16 C 0 1 Y N N 36.374 -15.831 29.014 -4.779 0.107 -1.458 C5 BUV 18 BUV C6 C17 C 0 1 Y N N 37.543 -15.996 28.261 -4.485 0.607 -0.185 C6 BUV 19 BUV C7 C18 C 0 1 Y N N 37.887 -15.016 27.312 -5.451 1.357 0.505 C7 BUV 20 BUV N8 N2 N 0 1 Y N N 38.929 -15.240 26.355 -5.170 1.862 1.779 N8 BUV 21 BUV C9 C19 C 0 1 N N N 38.458 -17.063 28.672 -3.174 0.347 0.427 C9 BUV 22 BUV C10 C20 C 0 1 N N N 38.207 -18.341 28.770 -2.214 -0.286 -0.278 C10 BUV 23 BUV N12 N3 N 0 1 Y N N 40.093 -15.591 24.566 -5.298 2.367 3.856 N12 BUV 24 BUV N13 N4 N 0 1 Y N N 40.837 -15.871 25.669 -4.187 2.852 3.432 N13 BUV 25 BUV O16 O1 O 0 1 N N N 39.817 -19.002 30.384 -0.690 -0.190 1.474 O16 BUV 26 BUV N17 N5 N 0 1 N N N 39.480 -20.408 28.663 0.051 -1.176 -0.374 N17 BUV 27 BUV C25 C21 C 0 1 Y N N 40.638 -25.577 30.621 3.614 -5.568 1.033 C25 BUV 28 BUV C26 C22 C 0 1 Y N N 40.527 -26.648 29.756 2.586 -6.082 1.800 C26 BUV 29 BUV C28 C23 C 0 1 Y N N 40.128 -25.132 27.948 1.102 -4.419 0.924 C28 BUV 30 BUV O29 O2 O 0 1 N N N 42.310 -20.399 28.166 2.026 0.533 -0.917 O29 BUV 31 BUV N30 N6 N 0 1 N N N 42.572 -21.389 30.219 3.514 -0.283 0.512 N30 BUV 32 BUV C31 C24 C 0 1 Y N N 43.977 -21.402 30.425 4.421 0.735 0.218 C31 BUV 33 BUV C32 C25 C 0 1 Y N N 44.933 -20.972 29.506 4.539 1.204 -1.086 C32 BUV 34 BUV C35 C26 C 0 1 Y N N 45.744 -21.978 31.956 6.105 2.280 0.944 C35 BUV 35 BUV C36 C27 C 0 1 Y N N 44.396 -21.901 31.654 5.208 1.276 1.230 C36 BUV 36 BUV C37 C28 C 0 1 N N N 48.163 -21.683 31.380 7.181 3.835 -0.675 C37 BUV 37 BUV O38 O3 O 0 1 N N N 48.545 -22.236 32.418 7.870 4.308 0.207 O38 BUV 38 BUV O39 O4 O 0 1 N N N 48.989 -21.212 30.484 7.293 4.294 -1.937 O39 BUV 39 BUV H46 H1 H 0 1 N N N 40.107 -21.710 30.207 1.394 -1.773 1.142 H46 BUV 40 BUV H47 H2 H 0 1 N N N 41.043 -22.584 27.513 2.783 -2.476 -1.302 H47 BUV 41 BUV H48 H3 H 0 1 N N N 38.046 -22.677 27.962 1.091 -3.290 -2.702 H48 BUV 42 BUV H49 H4 H 0 1 N N N 38.983 -22.741 26.430 0.075 -3.812 -1.321 H49 BUV 43 BUV H51 H5 H 0 1 N N N 39.554 -20.433 26.540 0.443 -0.982 -2.455 H51 BUV 44 BUV H50 H6 H 0 1 N N N 37.901 -20.416 27.242 -1.087 -1.826 -2.049 H50 BUV 45 BUV H52 H7 H 0 1 N N N 40.599 -23.456 30.835 4.189 -4.080 -0.390 H52 BUV 46 BUV H45 H8 H 0 1 N N N 38.102 -14.884 24.402 -6.889 1.260 2.966 H45 BUV 47 BUV H55 H9 H 0 1 N N N 40.169 -27.259 27.743 0.525 -5.911 2.343 H55 BUV 48 BUV H59 H10 H 0 1 N N N 47.014 -20.705 29.097 5.524 2.573 -2.392 H59 BUV 49 BUV H40 H11 H 0 1 N N N 37.425 -13.077 26.520 -7.427 2.177 0.443 H40 BUV 50 BUV H41 H12 H 0 1 N N N 35.410 -12.779 27.913 -7.923 1.286 -1.793 H41 BUV 51 BUV H42 H13 H 0 1 N N N 36.056 -16.604 29.698 -4.042 -0.472 -1.995 H42 BUV 52 BUV H43 H14 H 0 1 N N N 39.462 -16.756 28.925 -2.980 0.662 1.442 H43 BUV 53 BUV H44 H15 H 0 1 N N N 37.258 -18.729 28.431 -2.408 -0.601 -1.293 H44 BUV 54 BUV H53 H16 H 0 1 N N N 40.828 -25.751 31.670 4.596 -6.015 1.077 H53 BUV 55 BUV H54 H17 H 0 1 N N N 40.644 -27.657 30.124 2.763 -6.933 2.441 H54 BUV 56 BUV H56 H18 H 0 1 N N N 39.917 -24.965 26.902 0.119 -3.972 0.880 H56 BUV 57 BUV H57 H19 H 0 1 N N N 42.030 -21.729 30.987 3.729 -0.944 1.188 H57 BUV 58 BUV H58 H20 H 0 1 N N N 44.621 -20.578 28.550 3.929 0.779 -1.870 H58 BUV 59 BUV H60 H21 H 0 1 N N N 46.053 -22.366 32.916 6.716 2.700 1.730 H60 BUV 60 BUV H61 H22 H 0 1 N N N 43.664 -22.230 32.377 5.114 0.909 2.241 H61 BUV 61 BUV H62 H23 H 0 1 N N N 49.883 -21.366 30.765 7.935 5.001 -2.091 H62 BUV 62 # 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 BUV N12 C11 DOUB Y N 1 BUV N12 N13 SING Y N 2 BUV C11 N8 SING Y N 3 BUV N13 N14 DOUB Y N 4 BUV N8 N14 SING Y N 5 BUV N8 C7 SING N N 6 BUV C2 C7 DOUB Y N 7 BUV C2 C3 SING Y N 8 BUV C7 C6 SING Y N 9 BUV C21 C20 SING N N 10 BUV C21 N17 SING N N 11 BUV C20 C19 SING N N 12 BUV C28 C27 DOUB Y N 13 BUV C28 C23 SING Y N 14 BUV C3 C4 DOUB Y N 15 BUV O29 C22 DOUB N N 16 BUV C19 C23 SING N N 17 BUV C19 C18 SING N N 18 BUV C6 C9 SING N N 19 BUV C6 C5 DOUB Y N 20 BUV C27 C26 SING Y N 21 BUV N17 C18 SING N N 22 BUV N17 C15 SING N N 23 BUV C9 C10 DOUB N E 24 BUV C10 C15 SING N N 25 BUV C23 C24 DOUB Y N 26 BUV C4 C5 SING Y N 27 BUV C4 CL1 SING N N 28 BUV C22 C18 SING N N 29 BUV C22 N30 SING N N 30 BUV C15 O16 DOUB N N 31 BUV C32 C33 DOUB Y N 32 BUV C32 C31 SING Y N 33 BUV C26 C25 DOUB Y N 34 BUV C33 C34 SING Y N 35 BUV C24 C25 SING Y N 36 BUV N30 C31 SING N N 37 BUV C31 C36 DOUB Y N 38 BUV O39 C37 SING N N 39 BUV C34 C37 SING N N 40 BUV C34 C35 DOUB Y N 41 BUV C37 O38 DOUB N N 42 BUV C36 C35 SING Y N 43 BUV C18 H46 SING N N 44 BUV C19 H47 SING N N 45 BUV C20 H48 SING N N 46 BUV C20 H49 SING N N 47 BUV C21 H51 SING N N 48 BUV C21 H50 SING N N 49 BUV C24 H52 SING N N 50 BUV C11 H45 SING N N 51 BUV C27 H55 SING N N 52 BUV C33 H59 SING N N 53 BUV C2 H40 SING N N 54 BUV C3 H41 SING N N 55 BUV C5 H42 SING N N 56 BUV C9 H43 SING N N 57 BUV C10 H44 SING N N 58 BUV C25 H53 SING N N 59 BUV C26 H54 SING N N 60 BUV C28 H56 SING N N 61 BUV N30 H57 SING N N 62 BUV C32 H58 SING N N 63 BUV C35 H60 SING N N 64 BUV C36 H61 SING N N 65 BUV O39 H62 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 BUV InChI InChI 1.03 "InChI=1S/C28H23ClN6O4/c29-21-9-12-24(35-17-30-32-33-35)20(16-21)8-13-25(36)34-15-14-23(18-4-2-1-3-5-18)26(34)27(37)31-22-10-6-19(7-11-22)28(38)39/h1-13,16-17,23,26H,14-15H2,(H,31,37)(H,38,39)/b13-8+/t23-,26+/m1/s1" BUV InChIKey InChI 1.03 AYEZZMZYYOYMAM-BNNLJGLZSA-N BUV SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(NC(=O)[C@@H]2[C@H](CCN2C(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5ccccc5)cc1" BUV SMILES CACTVS 3.385 "OC(=O)c1ccc(NC(=O)[CH]2[CH](CCN2C(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5ccccc5)cc1" BUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@H]2CCN([C@@H]2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)/C=C/c4cc(ccc4n5cnnn5)Cl" BUV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2CCN(C2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)C=Cc4cc(ccc4n5cnnn5)Cl" # 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 BUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic 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 BUV "Create component" 2017-08-25 RCSB BUV "Initial release" 2017-11-08 RCSB #