data_7V1 # _chem_comp.id 7V1 _chem_comp.name "6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-06 _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 449.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7V1 _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 5U3R _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 7V1 C4 C1 C 0 1 Y N N -18.748 1.681 131.616 -1.067 -5.151 -0.279 C4 7V1 1 7V1 C5 C2 C 0 1 Y N N -19.438 2.882 131.756 -1.153 -3.808 -0.589 C5 7V1 2 7V1 C6 C3 C 0 1 N N N -18.806 4.129 132.311 -0.122 -3.174 -1.487 C6 7V1 3 7V1 C7 C4 C 0 1 N N N -22.775 4.401 131.281 -3.368 -0.995 0.189 C7 7V1 4 7V1 C8 C5 C 0 1 N N N -23.235 5.764 131.791 -3.299 0.465 -0.262 C8 7V1 5 7V1 C10 C6 C 0 1 N N N -23.282 8.190 131.314 -4.400 2.703 -0.107 C10 7V1 6 7V1 C13 C7 C 0 1 N N N -16.739 4.549 130.967 2.061 -3.152 -0.193 C13 7V1 7 7V1 C15 C8 C 0 1 Y N N -16.978 3.591 134.679 1.818 -0.251 -0.226 C15 7V1 8 7V1 C17 C9 C 0 1 Y N N -16.484 4.399 135.675 2.966 -0.671 0.454 C17 7V1 9 7V1 C20 C10 C 0 1 Y N N -18.062 2.217 136.312 2.826 1.879 -0.645 C20 7V1 10 7V1 C21 C11 C 0 1 N N N -16.399 6.042 131.020 3.308 -2.432 -0.712 C21 7V1 11 7V1 C22 C12 C 0 1 N N N -17.563 4.242 129.720 2.074 -3.153 1.337 C22 7V1 12 7V1 C24 C13 C 0 1 Y N N -17.424 3.395 139.842 6.296 2.091 0.807 C24 7V1 13 7V1 C26 C14 C 0 1 Y N N -18.722 1.721 140.539 6.396 4.154 0.002 C26 7V1 14 7V1 N N1 N 0 1 N N N -17.357 4.136 132.255 0.863 -2.458 -0.670 N 7V1 15 7V1 C C15 C 0 1 Y N N -20.754 2.992 131.372 -2.189 -3.043 -0.074 C 7V1 16 7V1 O O1 O 0 1 N N N -21.377 4.212 131.543 -2.275 -1.721 -0.377 O 7V1 17 7V1 C1 C16 C 0 1 Y N N -21.392 1.892 130.824 -3.137 -3.629 0.752 C1 7V1 18 7V1 O1 O2 O 0 1 N N N -23.401 8.934 128.514 -4.610 5.284 -0.672 O1 7V1 19 7V1 C2 C17 C 0 1 Y N N -20.723 0.688 130.680 -3.047 -4.973 1.059 C2 7V1 20 7V1 O2 O3 O 0 1 N N N -22.069 10.614 128.799 -6.434 5.792 0.467 O2 7V1 21 7V1 C3 C18 C 0 1 Y N N -19.396 0.574 131.075 -2.016 -5.735 0.540 C3 7V1 22 7V1 O3 O4 O 0 1 N N N -15.319 3.991 133.091 -0.464 -0.743 -0.188 O3 7V1 23 7V1 O4 O5 O 0 1 Y N N -18.676 1.699 139.157 5.200 3.629 -0.307 O4 7V1 24 7V1 C9 C19 C 0 1 N N N -22.578 6.883 131.010 -4.470 1.242 0.344 C9 7V1 25 7V1 C11 C20 C 0 1 N N N -22.548 9.399 130.768 -5.571 3.479 0.499 C11 7V1 26 7V1 C12 C21 C 0 1 N N N -22.698 9.648 129.265 -5.503 4.918 0.055 C12 7V1 27 7V1 C14 C22 C 0 1 N N N -16.538 3.908 133.262 0.665 -1.162 -0.359 C14 7V1 28 7V1 C16 C23 C 0 1 Y N N -17.758 2.494 134.980 1.761 1.034 -0.773 C16 7V1 29 7V1 C18 C24 C 0 1 Y N N -16.803 4.148 137.013 4.031 0.174 0.582 C18 7V1 30 7V1 C19 C25 C 0 1 Y N N -17.598 3.053 137.321 3.974 1.459 0.035 C19 7V1 31 7V1 C23 C26 C 0 1 Y N N -17.913 2.738 138.738 5.125 2.372 0.173 C23 7V1 32 7V1 C25 C27 C 0 1 Y N N -17.943 2.773 140.962 7.103 3.239 0.696 C25 7V1 33 7V1 H3 H1 H 0 1 N N N -17.716 1.608 131.925 -0.261 -5.747 -0.680 H3 7V1 34 7V1 H5 H2 H 0 1 N N N -19.178 4.990 131.736 0.381 -3.948 -2.066 H5 7V1 35 7V1 H4 H3 H 0 1 N N N -19.111 4.232 133.363 -0.610 -2.473 -2.164 H4 7V1 36 7V1 H6 H4 H 0 1 N N N -22.951 4.342 130.197 -3.312 -1.043 1.276 H6 7V1 37 7V1 H7 H5 H 0 1 N N N -23.348 3.612 131.789 -4.308 -1.435 -0.146 H7 7V1 38 7V1 H9 H6 H 0 1 N N N -22.967 5.860 132.853 -2.359 0.905 0.072 H9 7V1 39 7V1 H8 H7 H 0 1 N N N -24.327 5.840 131.680 -3.356 0.513 -1.350 H8 7V1 40 7V1 H13 H8 H 0 1 N N N -23.369 8.296 132.405 -3.461 3.142 0.227 H13 7V1 41 7V1 H12 H9 H 0 1 N N N -24.287 8.159 130.868 -4.457 2.750 -1.195 H12 7V1 42 7V1 H16 H10 H 0 1 N N N -15.788 4.006 130.867 2.056 -4.179 -0.557 H16 7V1 43 7V1 H18 H11 H 0 1 N N N -15.846 5.233 135.423 3.010 -1.664 0.877 H18 7V1 44 7V1 H20 H12 H 0 1 N N N -18.659 1.352 136.560 2.783 2.872 -1.069 H20 7V1 45 7V1 H23 H13 H 0 1 N N N -15.805 6.252 131.922 3.026 -1.457 -1.108 H23 7V1 46 7V1 H21 H14 H 0 1 N N N -15.819 6.318 130.127 4.019 -2.302 0.103 H21 7V1 47 7V1 H22 H15 H 0 1 N N N -17.329 6.629 131.049 3.766 -3.026 -1.503 H22 7V1 48 7V1 H24 H16 H 0 1 N N N -17.801 3.168 129.692 1.378 -2.401 1.707 H24 7V1 49 7V1 H25 H17 H 0 1 N N N -18.496 4.824 129.745 1.775 -4.136 1.702 H25 7V1 50 7V1 H26 H18 H 0 1 N N N -16.986 4.513 128.824 3.079 -2.924 1.692 H26 7V1 51 7V1 H27 H19 H 0 1 N N N -16.756 4.243 139.835 6.555 1.167 1.303 H27 7V1 52 7V1 H29 H20 H 0 1 N N N -19.269 1.037 141.171 6.733 5.147 -0.255 H29 7V1 53 7V1 H H21 H 0 1 N N N -22.421 1.974 130.506 -3.944 -3.036 1.155 H 7V1 54 7V1 H1 H22 H 0 1 N N N -21.235 -0.165 130.259 -3.785 -5.430 1.702 H1 7V1 55 7V1 H30 H23 H 0 1 N N N -22.227 10.674 127.864 -6.349 6.704 0.155 H30 7V1 56 7V1 H2 H24 H 0 1 N N N -18.872 -0.364 130.964 -1.948 -6.785 0.781 H2 7V1 57 7V1 H11 H25 H 0 1 N N N -22.649 6.670 129.933 -5.410 0.803 0.010 H11 7V1 58 7V1 H10 H26 H 0 1 N N N -21.520 6.960 131.299 -4.413 1.195 1.431 H10 7V1 59 7V1 H14 H27 H 0 1 N N N -21.477 9.269 130.983 -6.511 3.040 0.165 H14 7V1 60 7V1 H15 H28 H 0 1 N N N -22.923 10.288 131.296 -5.514 3.432 1.587 H15 7V1 61 7V1 H17 H29 H 0 1 N N N -18.129 1.856 134.192 0.875 1.359 -1.298 H17 7V1 62 7V1 H19 H30 H 0 1 N N N -16.436 4.796 137.795 4.917 -0.150 1.108 H19 7V1 63 7V1 H28 H31 H 0 1 N N N -17.768 3.062 141.988 8.100 3.364 1.092 H28 7V1 64 # 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 7V1 O1 C12 DOUB N N 1 7V1 O2 C12 SING N N 2 7V1 C12 C11 SING N N 3 7V1 C22 C13 SING N N 4 7V1 C2 C1 DOUB Y N 5 7V1 C2 C3 SING Y N 6 7V1 C11 C10 SING N N 7 7V1 C1 C SING Y N 8 7V1 C13 C21 SING N N 9 7V1 C13 N SING N N 10 7V1 C9 C10 SING N N 11 7V1 C9 C8 SING N N 12 7V1 C3 C4 DOUB Y N 13 7V1 C7 O SING N N 14 7V1 C7 C8 SING N N 15 7V1 C O SING N N 16 7V1 C C5 DOUB Y N 17 7V1 C4 C5 SING Y N 18 7V1 C5 C6 SING N N 19 7V1 N C6 SING N N 20 7V1 N C14 SING N N 21 7V1 O3 C14 DOUB N N 22 7V1 C14 C15 SING N N 23 7V1 C15 C16 DOUB Y N 24 7V1 C15 C17 SING Y N 25 7V1 C16 C20 SING Y N 26 7V1 C17 C18 DOUB Y N 27 7V1 C20 C19 DOUB Y N 28 7V1 C18 C19 SING Y N 29 7V1 C19 C23 SING N N 30 7V1 C23 O4 SING Y N 31 7V1 C23 C24 DOUB Y N 32 7V1 O4 C26 SING Y N 33 7V1 C24 C25 SING Y N 34 7V1 C26 C25 DOUB Y N 35 7V1 C4 H3 SING N N 36 7V1 C6 H5 SING N N 37 7V1 C6 H4 SING N N 38 7V1 C7 H6 SING N N 39 7V1 C7 H7 SING N N 40 7V1 C8 H9 SING N N 41 7V1 C8 H8 SING N N 42 7V1 C10 H13 SING N N 43 7V1 C10 H12 SING N N 44 7V1 C13 H16 SING N N 45 7V1 C17 H18 SING N N 46 7V1 C20 H20 SING N N 47 7V1 C21 H23 SING N N 48 7V1 C21 H21 SING N N 49 7V1 C21 H22 SING N N 50 7V1 C22 H24 SING N N 51 7V1 C22 H25 SING N N 52 7V1 C22 H26 SING N N 53 7V1 C24 H27 SING N N 54 7V1 C26 H29 SING N N 55 7V1 C1 H SING N N 56 7V1 C2 H1 SING N N 57 7V1 O2 H30 SING N N 58 7V1 C3 H2 SING N N 59 7V1 C9 H11 SING N N 60 7V1 C9 H10 SING N N 61 7V1 C11 H14 SING N N 62 7V1 C11 H15 SING N N 63 7V1 C16 H17 SING N N 64 7V1 C18 H19 SING N N 65 7V1 C25 H28 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 7V1 SMILES ACDLabs 12.01 "c3c(CN(C(C)C)C(c1ccc(cc1)c2ccco2)=O)c(OCCCCCC(=O)O)ccc3" 7V1 InChI InChI 1.03 "InChI=1S/C27H31NO5/c1-20(2)28(27(31)22-15-13-21(14-16-22)24-11-8-18-33-24)19-23-9-5-6-10-25(23)32-17-7-3-4-12-26(29)30/h5-6,8-11,13-16,18,20H,3-4,7,12,17,19H2,1-2H3,(H,29,30)" 7V1 InChIKey InChI 1.03 XNLSXTBQKZPGIP-UHFFFAOYSA-N 7V1 SMILES_CANONICAL CACTVS 3.385 "CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3" 7V1 SMILES CACTVS 3.385 "CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3" 7V1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco3" 7V1 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco3" # 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 7V1 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid" 7V1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-propan-2-yl-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 7V1 "Create component" 2016-12-06 RCSB 7V1 "Initial release" 2017-03-22 RCSB #