data_BR4 # _chem_comp.id BR4 _chem_comp.name "6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-01-17 _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 395.534 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BR4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1KQU _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 BR4 C9 C9 C 0 1 N N N 56.675 33.308 46.244 0.158 0.738 3.909 C9 BR4 1 BR4 C8 C8 C 0 1 N N N 56.925 32.716 47.606 -0.393 0.086 5.179 C8 BR4 2 BR4 C7 C7 C 0 1 N N N 55.756 31.864 48.065 -0.042 0.952 6.391 C7 BR4 3 BR4 C6 C6 C 0 1 Y N N 54.604 32.653 48.630 -0.586 0.309 7.641 C6 BR4 4 BR4 C1 C1 C 0 1 Y N N 54.579 32.997 49.979 0.188 -0.588 8.349 C1 BR4 5 BR4 C5 C5 C 0 1 Y N N 53.534 33.033 47.823 -1.858 0.623 8.082 C5 BR4 6 BR4 C2 C2 C 0 1 Y N N 53.504 33.703 50.517 -0.309 -1.178 9.496 C2 BR4 7 BR4 C4 C4 C 0 1 Y N N 52.453 33.741 48.353 -2.358 0.031 9.227 C4 BR4 8 BR4 C3 C3 C 0 1 Y N N 52.446 34.073 49.698 -1.583 -0.867 9.935 C3 BR4 9 BR4 C13 C13 C 0 1 N N N 58.681 36.961 44.972 0.552 0.301 -1.033 C13 BR4 10 BR4 O1 O1 O 0 1 N N N 59.545 37.032 45.845 1.160 1.347 -0.962 O1 BR4 11 BR4 C12 C12 C 0 1 N N N 58.637 35.773 44.046 0.008 -0.341 0.216 C12 BR4 12 BR4 C11 C11 C 0 1 N N N 57.571 34.778 44.441 0.359 0.524 1.428 C11 BR4 13 BR4 C10 C10 C 0 1 N N N 57.826 34.192 45.822 -0.192 -0.127 2.698 C10 BR4 14 BR4 N1 N1 N 0 1 N N N 57.927 37.994 44.606 0.363 -0.288 -2.230 N1 BR4 15 BR4 C23 C23 C 0 1 N N N 58.149 40.444 44.888 2.310 -0.174 -3.706 C23 BR4 16 BR4 C14 C14 C 0 1 N N R 57.663 39.132 45.508 0.891 0.336 -3.446 C14 BR4 17 BR4 C15 C15 C 0 1 N N N 56.167 39.266 45.779 -0.004 -0.020 -4.633 C15 BR4 18 BR4 C16 C16 C 0 1 N N N 55.538 38.046 46.427 -1.423 0.490 -4.373 C16 BR4 19 BR4 C17 C17 C 0 1 Y N N 55.841 37.909 47.890 -2.306 0.139 -5.543 C17 BR4 20 BR4 C18 C18 C 0 1 Y N N 56.086 39.034 48.674 -2.989 -1.062 -5.556 C18 BR4 21 BR4 C22 C22 C 0 1 Y N N 55.835 36.659 48.496 -2.436 1.021 -6.599 C22 BR4 22 BR4 C19 C19 C 0 1 Y N N 56.314 38.912 50.038 -3.799 -1.384 -6.629 C19 BR4 23 BR4 C21 C21 C 0 1 Y N N 56.062 36.528 49.863 -3.243 0.697 -7.674 C21 BR4 24 BR4 C20 C20 C 0 1 Y N N 56.300 37.655 50.634 -3.926 -0.504 -7.688 C20 BR4 25 BR4 C24 C24 C 0 1 N N N 58.260 41.598 45.876 3.206 0.181 -2.518 C24 BR4 26 BR4 C25 C25 C 0 1 N N N 59.445 41.439 46.827 4.603 -0.321 -2.775 C25 BR4 27 BR4 O2 O2 O 0 1 N N N 60.419 40.760 46.459 4.856 -0.905 -3.802 O2 BR4 28 BR4 OT3 OT3 O 0 1 N N N 59.419 41.997 47.942 5.567 -0.121 -1.862 OT3 BR4 29 BR4 H91 1H9 H 0 1 N N N 55.702 33.851 46.203 1.241 0.829 3.989 H91 BR4 30 BR4 H92 2H9 H 0 1 N N N 56.461 32.520 45.485 -0.281 1.728 3.788 H92 BR4 31 BR4 H81 1H8 H 0 1 N N N 57.174 33.504 48.354 -1.476 -0.005 5.099 H81 BR4 32 BR4 H82 2H8 H 0 1 N N N 57.882 32.144 47.633 0.046 -0.903 5.300 H82 BR4 33 BR4 H71 1H7 H 0 1 N N N 56.097 31.093 48.795 1.040 1.043 6.471 H71 BR4 34 BR4 H72 2H7 H 0 1 N N N 55.408 31.201 47.239 -0.482 1.941 6.270 H72 BR4 35 BR4 H11 1H1 H 0 1 N N N 55.421 32.707 50.630 1.184 -0.831 8.007 H11 BR4 36 BR4 H51 1H5 H 0 1 N N N 53.543 32.770 46.752 -2.463 1.326 7.529 H51 BR4 37 BR4 H21 1H2 H 0 1 N N N 53.491 33.968 51.588 0.295 -1.880 10.049 H21 BR4 38 BR4 H41 1H4 H 0 1 N N N 51.607 34.037 47.711 -3.353 0.273 9.569 H41 BR4 39 BR4 H31 1H3 H 0 1 N N N 51.595 34.634 50.119 -1.973 -1.328 10.830 H31 BR4 40 BR4 H121 1H12 H 0 0 N N N 59.636 35.284 43.971 -1.074 -0.432 0.136 H121 BR4 41 BR4 H122 2H12 H 0 0 N N N 58.515 36.094 42.985 0.449 -1.331 0.337 H122 BR4 42 BR4 H111 1H11 H 0 0 N N N 57.461 33.976 43.674 1.442 0.615 1.508 H111 BR4 43 BR4 H112 2H11 H 0 0 N N N 56.553 35.227 44.373 -0.080 1.514 1.307 H112 BR4 44 BR4 H101 1H10 H 0 0 N N N 58.801 33.653 45.870 -1.275 -0.218 2.618 H101 BR4 45 BR4 H102 2H10 H 0 0 N N N 58.037 34.986 46.576 0.247 -1.117 2.819 H102 BR4 46 BR4 HN11 1HN1 H 0 0 N N N 57.560 37.915 43.657 -0.123 -1.125 -2.287 HN11 BR4 47 BR4 H231 1H23 H 0 0 N N N 57.504 40.730 44.025 2.703 0.289 -4.610 H231 BR4 48 BR4 H232 2H23 H 0 0 N N N 59.118 40.290 44.358 2.288 -1.257 -3.833 H232 BR4 49 BR4 H141 1H14 H 0 0 N N N 58.211 38.935 46.459 0.912 1.418 -3.318 H141 BR4 50 BR4 H151 1H15 H 0 0 N N N 55.624 39.533 44.843 0.388 0.444 -5.537 H151 BR4 51 BR4 H152 2H15 H 0 0 N N N 55.961 40.179 46.385 -0.026 -1.102 -4.760 H152 BR4 52 BR4 H161 1H16 H 0 0 N N N 55.826 37.119 45.879 -1.816 0.026 -3.469 H161 BR4 53 BR4 H162 2H16 H 0 0 N N N 54.437 38.033 46.252 -1.402 1.572 -4.246 H162 BR4 54 BR4 H181 1H18 H 0 0 N N N 56.100 40.034 48.209 -2.891 -1.749 -4.729 H181 BR4 55 BR4 H221 1H22 H 0 0 N N N 55.648 35.760 47.885 -1.903 1.960 -6.588 H221 BR4 56 BR4 H191 1H19 H 0 0 N N N 56.506 39.812 50.647 -4.333 -2.323 -6.641 H191 BR4 57 BR4 H211 1H21 H 0 0 N N N 56.053 35.531 50.335 -3.341 1.384 -8.502 H211 BR4 58 BR4 H201 1H20 H 0 0 N N N 56.478 37.552 51.718 -4.558 -0.756 -8.527 H201 BR4 59 BR4 H241 1H24 H 0 0 N N N 57.308 41.737 46.440 2.813 -0.282 -1.614 H241 BR4 60 BR4 H242 2H24 H 0 0 N N N 58.299 42.578 45.346 3.227 1.264 -2.391 H242 BR4 61 BR4 HO31 1HO3 H 0 0 N N N 60.156 41.898 48.533 6.463 -0.443 -2.026 HO31 BR4 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 BR4 C9 C8 SING N N 1 BR4 C9 C10 SING N N 2 BR4 C9 H91 SING N N 3 BR4 C9 H92 SING N N 4 BR4 C8 C7 SING N N 5 BR4 C8 H81 SING N N 6 BR4 C8 H82 SING N N 7 BR4 C7 C6 SING N N 8 BR4 C7 H71 SING N N 9 BR4 C7 H72 SING N N 10 BR4 C6 C1 DOUB Y N 11 BR4 C6 C5 SING Y N 12 BR4 C1 C2 SING Y N 13 BR4 C1 H11 SING N N 14 BR4 C5 C4 DOUB Y N 15 BR4 C5 H51 SING N N 16 BR4 C2 C3 DOUB Y N 17 BR4 C2 H21 SING N N 18 BR4 C4 C3 SING Y N 19 BR4 C4 H41 SING N N 20 BR4 C3 H31 SING N N 21 BR4 C13 O1 DOUB N N 22 BR4 C13 C12 SING N N 23 BR4 C13 N1 SING N N 24 BR4 C12 C11 SING N N 25 BR4 C12 H121 SING N N 26 BR4 C12 H122 SING N N 27 BR4 C11 C10 SING N N 28 BR4 C11 H111 SING N N 29 BR4 C11 H112 SING N N 30 BR4 C10 H101 SING N N 31 BR4 C10 H102 SING N N 32 BR4 N1 C14 SING N N 33 BR4 N1 HN11 SING N N 34 BR4 C23 C14 SING N N 35 BR4 C23 C24 SING N N 36 BR4 C23 H231 SING N N 37 BR4 C23 H232 SING N N 38 BR4 C14 C15 SING N N 39 BR4 C14 H141 SING N N 40 BR4 C15 C16 SING N N 41 BR4 C15 H151 SING N N 42 BR4 C15 H152 SING N N 43 BR4 C16 C17 SING N N 44 BR4 C16 H161 SING N N 45 BR4 C16 H162 SING N N 46 BR4 C17 C18 DOUB Y N 47 BR4 C17 C22 SING Y N 48 BR4 C18 C19 SING Y N 49 BR4 C18 H181 SING N N 50 BR4 C22 C21 DOUB Y N 51 BR4 C22 H221 SING N N 52 BR4 C19 C20 DOUB Y N 53 BR4 C19 H191 SING N N 54 BR4 C21 C20 SING Y N 55 BR4 C21 H211 SING N N 56 BR4 C20 H201 SING N N 57 BR4 C24 C25 SING N N 58 BR4 C24 H241 SING N N 59 BR4 C24 H242 SING N N 60 BR4 C25 O2 DOUB N N 61 BR4 C25 OT3 SING N N 62 BR4 OT3 HO31 SING N N 63 # 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 BR4 SMILES ACDLabs 10.04 "O=C(O)CCC(NC(=O)CCCCCCc1ccccc1)CCc2ccccc2" BR4 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC[C@@H](CCc1ccccc1)NC(=O)CCCCCCc2ccccc2" BR4 SMILES CACTVS 3.341 "OC(=O)CC[CH](CCc1ccccc1)NC(=O)CCCCCCc2ccccc2" BR4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCCCCC(=O)N[C@H](CCc2ccccc2)CCC(=O)O" BR4 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCCCCC(=O)NC(CCc2ccccc2)CCC(=O)O" BR4 InChI InChI 1.03 "InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1" BR4 InChIKey InChI 1.03 SMNHQYPORNSAQH-HSZRJFAPSA-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 BR4 "SYSTEMATIC NAME" ACDLabs 10.04 "(4R)-6-phenyl-4-[(7-phenylheptanoyl)amino]hexanoic acid" BR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-6-phenyl-4-(7-phenylheptanoylamino)hexanoic 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 BR4 "Create component" 2002-01-17 RCSB BR4 "Modify descriptor" 2011-06-04 RCSB #