data_7SV # _chem_comp.id 7SV _chem_comp.name ;6-(2-{[cyclopropyl(2'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 F N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-05 _chem_comp.pdbx_modified_date 2017-03-17 _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 475.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7SV _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 5U44 _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 7SV C10 C1 C 0 1 Y N N 43.943 1.356 131.978 1.720 1.664 -1.283 C10 7SV 1 7SV C13 C2 C 0 1 Y N N 42.858 3.802 131.216 0.036 3.595 -2.327 C13 7SV 2 7SV C15 C3 C 0 1 Y N N 42.569 1.560 132.045 0.373 1.664 -0.951 C15 7SV 3 7SV C20 C4 C 0 1 Y N N 39.004 0.884 134.087 -2.597 0.406 1.412 C20 7SV 4 7SV C21 C5 C 0 1 Y N N 38.358 -0.038 134.905 -2.958 0.631 0.081 C21 7SV 5 7SV C22 C6 C 0 1 Y N N 38.299 0.170 136.281 -4.039 -0.028 -0.459 C22 7SV 6 7SV C24 C7 C 0 1 Y N N 38.798 1.493 138.260 -5.938 -1.629 -0.260 C24 7SV 7 7SV C26 C8 C 0 1 Y N N 37.563 1.061 140.297 -7.144 -3.665 -0.665 C26 7SV 8 7SV C28 C9 C 0 1 Y N N 39.550 2.404 140.368 -8.011 -1.582 -1.478 C28 7SV 9 7SV O01 O1 O 0 1 N N N 45.470 -5.315 129.601 8.577 -3.284 0.727 O01 7SV 10 7SV C02 C10 C 0 1 N N N 46.374 -5.267 130.476 9.156 -2.509 0.003 C02 7SV 11 7SV O03 O2 O 0 1 N N N 47.582 -5.305 130.116 10.473 -2.651 -0.216 O03 7SV 12 7SV C04 C11 C 0 1 N N N 46.016 -5.152 131.967 8.400 -1.383 -0.653 C04 7SV 13 7SV C05 C12 C 0 1 N N N 46.607 -3.865 132.587 6.928 -1.448 -0.241 C05 7SV 14 7SV C06 C13 C 0 1 N N N 45.796 -2.610 132.196 6.160 -0.305 -0.907 C06 7SV 15 7SV C07 C14 C 0 1 N N N 46.084 -1.429 133.156 4.688 -0.370 -0.494 C07 7SV 16 7SV C08 C15 C 0 1 N N N 45.843 -0.060 132.473 3.921 0.773 -1.160 C08 7SV 17 7SV O09 O3 O 0 1 N N N 44.438 0.088 132.379 2.546 0.712 -0.775 O09 7SV 18 7SV C11 C16 C 0 1 Y N N 44.779 2.377 131.530 2.220 2.633 -2.140 C11 7SV 19 7SV C12 C17 C 0 1 Y N N 44.235 3.599 131.150 1.377 3.596 -2.660 C12 7SV 20 7SV C14 C18 C 0 1 Y N N 42.022 2.781 131.662 -0.465 2.633 -1.469 C14 7SV 21 7SV C16 C19 C 0 1 N N N 41.666 0.397 132.550 -0.176 0.609 -0.025 C16 7SV 22 7SV N17 N1 N 0 1 N N N 40.363 0.428 131.829 -0.267 1.150 1.333 N17 7SV 23 7SV C18 C20 C 0 1 N N N 39.076 0.667 132.544 -1.440 1.117 1.995 C18 7SV 24 7SV O19 O4 O 0 1 N N N 38.065 0.692 131.917 -1.547 1.673 3.070 O19 7SV 25 7SV C23 C21 C 0 1 Y N N 38.886 1.298 136.857 -4.774 -0.920 0.322 C23 7SV 26 7SV C25 C22 C 0 1 Y N N 37.723 0.909 138.926 -6.055 -3.011 -0.125 C25 7SV 27 7SV C27 C23 C 0 1 Y N N 38.478 1.810 141.019 -8.119 -2.953 -1.340 C27 7SV 28 7SV C29 C24 C 0 1 Y N N 39.715 2.254 138.993 -6.925 -0.914 -0.942 C29 7SV 29 7SV F30 F1 F 0 1 N N N 40.790 2.864 138.407 -6.820 0.426 -1.077 F30 7SV 30 7SV C31 C25 C 0 1 Y N N 39.521 2.221 136.029 -4.415 -1.145 1.651 C31 7SV 31 7SV C32 C26 C 0 1 Y N N 39.584 2.011 134.654 -3.334 -0.487 2.194 C32 7SV 32 7SV C33 C27 C 0 1 N N N 40.326 0.241 130.349 0.919 1.726 1.973 C33 7SV 33 7SV C34 C28 C 0 1 N N N 39.832 -1.130 129.877 1.284 1.219 3.369 C34 7SV 34 7SV C35 C29 C 0 1 N N N 41.313 -0.759 129.739 0.698 2.622 3.193 C35 7SV 35 7SV H131 H1 H 0 0 N N N 42.438 4.752 130.921 -0.621 4.351 -2.731 H131 7SV 36 7SV H211 H2 H 0 0 N N N 37.902 -0.916 134.472 -2.389 1.322 -0.523 H211 7SV 37 7SV H221 H3 H 0 0 N N N 37.794 -0.549 136.909 -4.318 0.146 -1.487 H221 7SV 38 7SV H261 H4 H 0 0 N N N 36.727 0.596 140.799 -7.234 -4.737 -0.561 H261 7SV 39 7SV H281 H5 H 0 0 N N N 40.262 2.988 140.932 -8.776 -1.031 -2.006 H281 7SV 40 7SV H1 H6 H 0 1 N N N 47.629 -5.369 129.169 10.915 -3.388 0.227 H1 7SV 41 7SV H041 H7 H 0 0 N N N 44.921 -5.131 132.072 8.823 -0.429 -0.339 H041 7SV 42 7SV H042 H8 H 0 0 N N N 46.419 -6.025 132.501 8.478 -1.475 -1.737 H042 7SV 43 7SV H051 H9 H 0 0 N N N 46.602 -3.964 133.683 6.505 -2.402 -0.555 H051 7SV 44 7SV H052 H10 H 0 0 N N N 47.642 -3.743 132.234 6.850 -1.355 0.843 H052 7SV 45 7SV H062 H11 H 0 0 N N N 46.067 -2.313 131.172 6.584 0.649 -0.592 H062 7SV 46 7SV H061 H12 H 0 0 N N N 44.723 -2.850 132.236 6.238 -0.397 -1.990 H061 7SV 47 7SV H072 H13 H 0 0 N N N 45.422 -1.512 134.031 4.265 -1.324 -0.809 H072 7SV 48 7SV H071 H14 H 0 0 N N N 47.133 -1.484 133.483 4.610 -0.277 0.589 H071 7SV 49 7SV H081 H15 H 0 0 N N N 46.296 -0.048 131.471 4.344 1.727 -0.846 H081 7SV 50 7SV H082 H16 H 0 0 N N N 46.273 0.751 133.080 3.999 0.681 -2.244 H082 7SV 51 7SV H111 H17 H 0 0 N N N 45.846 2.220 131.478 3.269 2.635 -2.400 H111 7SV 52 7SV H121 H18 H 0 0 N N N 44.881 4.392 130.803 1.766 4.348 -3.331 H121 7SV 53 7SV H141 H19 H 0 0 N N N 40.954 2.936 131.710 -1.514 2.634 -1.210 H141 7SV 54 7SV H161 H20 H 0 0 N N N 41.490 0.512 133.630 -1.168 0.309 -0.364 H161 7SV 55 7SV H162 H21 H 0 0 N N N 42.167 -0.564 132.361 0.486 -0.257 -0.029 H162 7SV 56 7SV H251 H22 H 0 0 N N N 37.003 0.329 138.368 -5.294 -3.569 0.400 H251 7SV 57 7SV H271 H23 H 0 0 N N N 38.357 1.931 142.085 -8.969 -3.471 -1.760 H271 7SV 58 7SV H311 H24 H 0 0 N N N 39.968 3.106 136.457 -4.985 -1.835 2.255 H311 7SV 59 7SV H321 H25 H 0 0 N N N 40.087 2.730 134.024 -3.056 -0.662 3.222 H321 7SV 60 7SV H331 H26 H 0 0 N N N 40.051 1.109 129.731 1.737 1.983 1.300 H331 7SV 61 7SV H342 H27 H 0 0 N N N 39.199 -1.208 128.981 0.643 0.458 3.812 H342 7SV 62 7SV H341 H28 H 0 0 N N N 39.521 -1.886 130.613 2.343 1.144 3.616 H341 7SV 63 7SV H352 H29 H 0 0 N N N 42.064 -1.249 130.376 1.371 3.470 3.323 H352 7SV 64 7SV H351 H30 H 0 0 N N N 41.742 -0.571 128.744 -0.329 2.783 3.520 H351 7SV 65 # 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 7SV O01 C02 DOUB N N 1 7SV C35 C34 SING N N 2 7SV C35 C33 SING N N 3 7SV C34 C33 SING N N 4 7SV O03 C02 SING N N 5 7SV C33 N17 SING N N 6 7SV C02 C04 SING N N 7 7SV C12 C13 DOUB Y N 8 7SV C12 C11 SING Y N 9 7SV C13 C14 SING Y N 10 7SV C11 C10 DOUB Y N 11 7SV C14 C15 DOUB Y N 12 7SV N17 C18 SING N N 13 7SV N17 C16 SING N N 14 7SV O19 C18 DOUB N N 15 7SV C04 C05 SING N N 16 7SV C10 C15 SING Y N 17 7SV C10 O09 SING N N 18 7SV C15 C16 SING N N 19 7SV C06 C05 SING N N 20 7SV C06 C07 SING N N 21 7SV O09 C08 SING N N 22 7SV C08 C07 SING N N 23 7SV C18 C20 SING N N 24 7SV C20 C32 DOUB Y N 25 7SV C20 C21 SING Y N 26 7SV C32 C31 SING Y N 27 7SV C21 C22 DOUB Y N 28 7SV C31 C23 DOUB Y N 29 7SV C22 C23 SING Y N 30 7SV C23 C24 SING N N 31 7SV C24 C25 DOUB Y N 32 7SV C24 C29 SING Y N 33 7SV F30 C29 SING N N 34 7SV C25 C26 SING Y N 35 7SV C29 C28 DOUB Y N 36 7SV C26 C27 DOUB Y N 37 7SV C28 C27 SING Y N 38 7SV C13 H131 SING N N 39 7SV C21 H211 SING N N 40 7SV C22 H221 SING N N 41 7SV C26 H261 SING N N 42 7SV C28 H281 SING N N 43 7SV O03 H1 SING N N 44 7SV C04 H041 SING N N 45 7SV C04 H042 SING N N 46 7SV C05 H051 SING N N 47 7SV C05 H052 SING N N 48 7SV C06 H062 SING N N 49 7SV C06 H061 SING N N 50 7SV C07 H072 SING N N 51 7SV C07 H071 SING N N 52 7SV C08 H081 SING N N 53 7SV C08 H082 SING N N 54 7SV C11 H111 SING N N 55 7SV C12 H121 SING N N 56 7SV C14 H141 SING N N 57 7SV C16 H161 SING N N 58 7SV C16 H162 SING N N 59 7SV C25 H251 SING N N 60 7SV C27 H271 SING N N 61 7SV C31 H311 SING N N 62 7SV C32 H321 SING N N 63 7SV C33 H331 SING N N 64 7SV C34 H342 SING N N 65 7SV C34 H341 SING N N 66 7SV C35 H352 SING N N 67 7SV C35 H351 SING N N 68 # 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 7SV SMILES ACDLabs 12.01 "c4(c(CN(C(c1ccc(cc1)c2ccccc2F)=O)C3CC3)cccc4)OCCCCCC(=O)O" 7SV InChI InChI 1.03 "InChI=1S/C29H30FNO4/c30-26-10-5-4-9-25(26)21-13-15-22(16-14-21)29(34)31(24-17-18-24)20-23-8-3-6-11-27(23)35-19-7-1-2-12-28(32)33/h3-6,8-11,13-16,24H,1-2,7,12,17-20H2,(H,32,33)" 7SV InChIKey InChI 1.03 AXMUDGKRIPSDEA-UHFFFAOYSA-N 7SV SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4F" 7SV SMILES CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4F" 7SV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4F)OCCCCCC(=O)O" 7SV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4F)OCCCCCC(=O)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 7SV "SYSTEMATIC NAME" ACDLabs 12.01 ;6-(2-{[cyclopropyl(2'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid ; 7SV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[cyclopropyl-[4-(2-fluorophenyl)phenyl]carbonyl-amino]methyl]phenoxy]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 7SV "Create component" 2016-12-05 RCSB 7SV "Initial release" 2017-03-22 RCSB #