data_P7F # _chem_comp.id P7F _chem_comp.name "(2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-10 _chem_comp.pdbx_modified_date 2020-01-10 _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 490.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P7F _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 6A7L _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 P7F C09 C1 C 0 1 N N N 8.974 4.066 -5.604 1.173 1.591 -1.734 C09 P7F 1 P7F C10 C2 C 0 1 N N N 9.678 3.808 -3.117 -1.049 0.826 -2.692 C10 P7F 2 P7F C11 C3 C 0 1 N N N 9.289 5.474 -5.974 1.584 0.552 -0.689 C11 P7F 3 P7F C12 C4 C 0 1 Y N N 10.305 2.476 -3.376 -1.405 -0.459 -1.991 C12 P7F 4 P7F C13 C5 C 0 1 Y N N 7.414 4.350 -3.697 -0.947 2.580 -0.968 C13 P7F 5 P7F C14 C6 C 0 1 N N N 9.748 5.481 -7.436 3.110 0.454 -0.640 C14 P7F 6 P7F C15 C7 C 0 1 Y N N 11.746 2.368 -3.140 -2.589 -0.554 -1.283 C15 P7F 7 P7F C16 C8 C 0 1 Y N N 9.512 1.357 -3.905 -0.551 -1.544 -2.060 C16 P7F 8 P7F C17 C9 C 0 1 Y N N 12.398 1.099 -3.438 -2.917 -1.738 -0.639 C17 P7F 9 P7F C18 C10 C 0 1 Y N N 5.817 4.512 -2.341 -2.558 3.708 -0.017 C18 P7F 10 P7F C19 C11 C 0 1 Y N N 5.381 4.955 -3.567 -1.324 4.132 0.501 C19 P7F 11 P7F C20 C12 C 0 1 N N R 14.553 1.903 -2.932 -4.379 -3.100 0.648 C20 P7F 12 P7F C21 C13 C 0 1 Y N N 10.196 0.092 -4.177 -0.878 -2.727 -1.423 C21 P7F 13 P7F C22 C14 C 0 1 Y N N 11.624 -0.033 -3.915 -2.055 -2.823 -0.706 C22 P7F 14 P7F C23 C15 C 0 1 N N N 15.894 1.401 -3.408 -5.259 -3.912 -0.305 C23 P7F 15 P7F C24 C16 C 0 1 Y N N 4.922 4.494 -1.157 -3.731 4.288 0.437 C24 P7F 16 P7F C25 C17 C 0 1 Y N N 3.976 5.440 -3.762 -1.289 5.135 1.469 C25 P7F 17 P7F C26 C18 C 0 1 Y N N 10.357 7.150 -8.971 4.827 -0.726 0.506 C26 P7F 18 P7F C27 C19 C 0 1 Y N N 3.538 4.946 -1.319 -3.682 5.280 1.396 C27 P7F 19 P7F C28 C20 C 0 1 Y N N 3.083 5.430 -2.606 -2.466 5.702 1.910 C28 P7F 20 P7F C29 C21 C 0 1 N N N 15.852 1.384 -4.929 -4.471 -4.234 -1.577 C29 P7F 21 P7F C30 C22 C 0 1 N N N 14.593 2.053 -1.426 -5.111 -2.888 1.948 C30 P7F 22 P7F C31 C23 C 0 1 Y N N 10.822 6.116 -9.931 5.269 -1.654 1.437 C31 P7F 23 P7F C32 C24 C 0 1 Y N N 10.260 8.594 -9.384 5.744 -0.018 -0.256 C32 P7F 24 P7F C33 C25 C 0 1 Y N N 11.236 6.565 -11.311 6.623 -1.868 1.610 C33 P7F 25 P7F C34 C26 C 0 1 Y N N 10.651 9.026 -10.758 7.098 -0.232 -0.084 C34 P7F 26 P7F C35 C27 C 0 1 Y N N 11.147 8.003 -11.745 7.540 -1.156 0.851 C35 P7F 27 P7F C36 C28 C 0 1 N N N 11.316 9.625 -13.544 9.760 -0.597 0.207 C36 P7F 28 P7F N07 N1 N 0 1 N N N 8.689 4.064 -4.152 -0.288 1.685 -1.780 N07 P7F 29 P7F N08 N2 N 0 1 Y N N 6.419 4.858 -4.422 -0.366 3.395 -0.124 N08 P7F 30 P7F O01 O1 O 0 1 Y N N 7.086 4.125 -2.388 -2.280 2.749 -0.929 O01 P7F 31 P7F O02 O2 O 0 1 N N N 10.010 6.830 -7.689 3.495 -0.516 0.336 O02 P7F 32 P7F O03 O3 O 0 1 N N N 13.712 0.826 -3.275 -4.079 -1.834 0.058 O03 P7F 33 P7F O04 O4 O 0 1 N N N 14.877 1.015 -0.750 -5.408 -3.937 2.731 O04 P7F 34 P7F O05 O5 O 0 1 N N N 14.375 3.161 -0.902 -5.431 -1.773 2.286 O05 P7F 35 P7F O06 O6 O 0 1 N N N 11.544 8.323 -13.084 8.873 -1.366 1.022 O06 P7F 36 P7F H091 H1 H 0 0 N N N 8.095 3.714 -6.164 1.591 2.562 -1.466 H091 P7F 37 P7F H092 H2 H 0 0 N N N 9.833 3.415 -5.823 1.549 1.291 -2.712 H092 P7F 38 P7F H102 H3 H 0 0 N N N 10.450 4.592 -3.140 -0.444 0.605 -3.571 H102 P7F 39 P7F H101 H4 H 0 0 N N N 9.190 3.803 -2.131 -1.961 1.339 -2.997 H101 P7F 40 P7F H112 H5 H 0 0 N N N 10.091 5.861 -5.328 1.208 0.853 0.289 H112 P7F 41 P7F H111 H6 H 0 0 N N N 8.392 6.101 -5.860 1.166 -0.418 -0.957 H111 P7F 42 P7F H141 H7 H 0 0 N N N 8.955 5.103 -8.099 3.487 0.154 -1.618 H141 P7F 43 P7F H142 H8 H 0 0 N N N 10.655 4.873 -7.566 3.529 1.425 -0.372 H142 P7F 44 P7F H151 H9 H 0 0 N N N 12.310 3.205 -2.756 -3.257 0.292 -1.232 H151 P7F 45 P7F H161 H10 H 0 0 N N N 8.453 1.465 -4.088 0.373 -1.467 -2.614 H161 P7F 46 P7F H201 H11 H 0 0 N N N 14.274 2.846 -3.425 -3.453 -3.642 0.837 H201 P7F 47 P7F H211 H12 H 0 0 N N N 9.643 -0.748 -4.571 -0.207 -3.571 -1.475 H211 P7F 48 P7F H221 H13 H 0 0 N N N 12.114 -0.982 -4.078 -2.310 -3.747 -0.208 H221 P7F 49 P7F H232 H14 H 0 0 N N N 16.075 0.386 -3.024 -5.561 -4.840 0.180 H232 P7F 50 P7F H231 H15 H 0 0 N N N 16.693 2.072 -3.060 -6.145 -3.332 -0.564 H231 P7F 51 P7F H241 H16 H 0 0 N N N 5.283 4.155 -0.197 -4.682 3.965 0.041 H241 P7F 52 P7F H251 H17 H 0 0 N N N 3.635 5.786 -4.727 -0.344 5.467 1.872 H251 P7F 53 P7F H271 H18 H 0 0 N N N 2.858 4.918 -0.480 -4.598 5.731 1.749 H271 P7F 54 P7F H281 H19 H 0 0 N N N 2.070 5.788 -2.712 -2.440 6.479 2.659 H281 P7F 55 P7F H292 H20 H 0 0 N N N 16.815 1.022 -5.319 -3.585 -4.814 -1.318 H292 P7F 56 P7F H291 H21 H 0 0 N N N 15.046 0.716 -5.266 -5.098 -4.812 -2.256 H291 P7F 57 P7F H293 H22 H 0 0 N N N 15.664 2.402 -5.302 -4.169 -3.306 -2.062 H293 P7F 58 P7F H311 H23 H 0 0 N N N 10.863 5.074 -9.650 4.556 -2.209 2.028 H311 P7F 59 P7F H321 H24 H 0 0 N N N 9.903 9.328 -8.676 5.400 0.702 -0.984 H321 P7F 60 P7F H331 H25 H 0 0 N N N 11.608 5.830 -12.010 6.968 -2.590 2.335 H331 P7F 61 P7F H341 H26 H 0 0 N N N 10.579 10.065 -11.042 7.812 0.319 -0.678 H341 P7F 62 P7F H363 H27 H 0 0 N N N 11.672 9.716 -14.581 9.562 -0.807 -0.844 H363 P7F 63 P7F H362 H28 H 0 0 N N N 10.239 9.844 -13.505 9.604 0.464 0.401 H362 P7F 64 P7F H361 H29 H 0 0 N N N 11.858 10.339 -12.907 10.791 -0.862 0.443 H361 P7F 65 P7F H1 H30 H 0 1 N N N 14.890 1.233 0.175 -5.878 -3.751 3.555 H1 P7F 66 # # 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 P7F C36 O06 SING N N 1 P7F O06 C35 SING N N 2 P7F C35 C33 DOUB Y N 3 P7F C35 C34 SING Y N 4 P7F C33 C31 SING Y N 5 P7F C34 C32 DOUB Y N 6 P7F C31 C26 DOUB Y N 7 P7F C32 C26 SING Y N 8 P7F C26 O02 SING N N 9 P7F O02 C14 SING N N 10 P7F C14 C11 SING N N 11 P7F C11 C09 SING N N 12 P7F C09 N07 SING N N 13 P7F C29 C23 SING N N 14 P7F N08 C13 DOUB Y N 15 P7F N08 C19 SING Y N 16 P7F C21 C22 DOUB Y N 17 P7F C21 C16 SING Y N 18 P7F N07 C13 SING N N 19 P7F N07 C10 SING N N 20 P7F C22 C17 SING Y N 21 P7F C16 C12 DOUB Y N 22 P7F C25 C19 DOUB Y N 23 P7F C25 C28 SING Y N 24 P7F C13 O01 SING Y N 25 P7F C19 C18 SING Y N 26 P7F C17 O03 SING N N 27 P7F C17 C15 DOUB Y N 28 P7F C23 C20 SING N N 29 P7F C12 C15 SING Y N 30 P7F C12 C10 SING N N 31 P7F O03 C20 SING N N 32 P7F C20 C30 SING N N 33 P7F C28 C27 DOUB Y N 34 P7F O01 C18 SING Y N 35 P7F C18 C24 DOUB Y N 36 P7F C30 O05 DOUB N N 37 P7F C30 O04 SING N N 38 P7F C27 C24 SING Y N 39 P7F C09 H091 SING N N 40 P7F C09 H092 SING N N 41 P7F C10 H102 SING N N 42 P7F C10 H101 SING N N 43 P7F C11 H112 SING N N 44 P7F C11 H111 SING N N 45 P7F C14 H141 SING N N 46 P7F C14 H142 SING N N 47 P7F C15 H151 SING N N 48 P7F C16 H161 SING N N 49 P7F C20 H201 SING N N 50 P7F C21 H211 SING N N 51 P7F C22 H221 SING N N 52 P7F C23 H232 SING N N 53 P7F C23 H231 SING N N 54 P7F C24 H241 SING N N 55 P7F C25 H251 SING N N 56 P7F C27 H271 SING N N 57 P7F C28 H281 SING N N 58 P7F C29 H292 SING N N 59 P7F C29 H291 SING N N 60 P7F C29 H293 SING N N 61 P7F C31 H311 SING N N 62 P7F C32 H321 SING N N 63 P7F C33 H331 SING N N 64 P7F C34 H341 SING N N 65 P7F C36 H363 SING N N 66 P7F C36 H362 SING N N 67 P7F C36 H361 SING N N 68 P7F O04 H1 SING N N 69 # # 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 P7F InChI InChI 1.03 "InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1" P7F InChIKey InChI 1.03 ZHKNLJLMDFQVHJ-RUZDIDTESA-N P7F SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c3oc4ccccc4n3)c1)C(O)=O" P7F SMILES CACTVS 3.385 "CC[CH](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c3oc4ccccc4n3)c1)C(O)=O" P7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](C(=O)O)Oc1cccc(c1)CN(CCCOc2ccc(cc2)OC)c3nc4ccccc4o3" P7F SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C(=O)O)Oc1cccc(c1)CN(CCCOc2ccc(cc2)OC)c3nc4ccccc4o3" # _pdbx_chem_comp_identifier.comp_id P7F _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 "(2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic 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 P7F "Create component" 2018-07-10 RCSB P7F "Initial release" 2020-01-15 RCSB ##