data_7UA
# 
_chem_comp.id                                    7UA 
_chem_comp.name                                  "6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 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                        447.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7UA 
_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        5U3Z 
_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 
7UA C4  C1  C 0 1 Y N N -17.804 -3.256 131.380 4.611  -0.999 -1.388 C4  7UA 1  
7UA C5  C2  C 0 1 Y N N -18.468 -2.048 131.525 3.409  -0.985 -0.708 C5  7UA 2  
7UA C6  C3  C 0 1 N N N -17.819 -0.808 132.133 3.383  -0.697 0.771  C6  7UA 3  
7UA C7  C4  C 0 1 N N N -21.731 -0.584 130.954 -0.148 -1.301 -1.508 C7  7UA 4  
7UA C8  C5  C 0 1 N N N -22.268 0.731  131.479 -1.359 -1.471 -0.588 C8  7UA 5  
7UA C10 C6  C 0 1 N N N -22.490 3.114  130.977 -3.855 -1.526 -0.499 C10 7UA 6  
7UA C13 C7  C 0 1 N N N -15.649 -0.633 130.803 2.577  -2.951 1.612  C13 7UA 7  
7UA C15 C8  C 0 1 Y N N -16.022 -1.391 134.506 0.868  0.427  1.410  C15 7UA 8  
7UA C17 C9  C 0 1 Y N N -15.498 -0.611 135.518 1.661  1.088  0.468  C17 7UA 9  
7UA C20 C10 C 0 1 Y N N -17.161 -2.746 136.143 -0.534 2.368  1.602  C20 7UA 10 
7UA C21 C11 C 0 1 Y N N -16.975 -2.252 138.599 -0.066 4.416  0.260  C21 7UA 11 
7UA C22 C12 C 0 1 N N N -16.500 -0.295 129.591 2.356  -3.511 3.018  C22 7UA 12 
7UA C24 C13 C 0 1 Y N N -16.369 -1.652 139.685 0.595  5.217  -0.777 C24 7UA 13 
7UA C26 C14 C 0 1 Y N N -16.899 -2.200 140.830 -0.030 6.406  -0.781 C26 7UA 14 
7UA O3  O1  O 0 1 N N N -14.343 -1.013 132.975 0.423  -1.584 2.510  O3  7UA 15 
7UA C14 C15 C 0 1 N N N -15.555 -1.066 133.121 1.195  -0.954 1.814  C14 7UA 16 
7UA C18 C16 C 0 1 Y N N -15.823 -0.876 136.844 1.358  2.377  0.096  C18 7UA 17 
7UA C19 C17 C 0 1 Y N N -16.661 -1.940 137.148 0.259  3.027  0.661  C19 7UA 18 
7UA C25 C18 C 0 1 Y N N -17.836 -3.221 139.061 -1.035 5.215  0.781  C25 7UA 19 
7UA O4  O2  O 0 1 Y N N -17.814 -3.165 140.447 -0.997 6.395  0.148  O4  7UA 20 
7UA C16 C19 C 0 1 Y N N -16.837 -2.475 134.792 -0.233 1.078  1.974  C16 7UA 21 
7UA N   N1  N 0 1 N N N -16.348 -0.843 132.091 2.351  -1.518 1.410  N   7UA 22 
7UA C23 C20 C 0 1 N N N -15.729 0.807  130.319 1.355  -3.824 1.904  C23 7UA 23 
7UA C3  C21 C 0 1 Y N N -18.477 -4.360 130.845 4.635  -1.258 -2.746 C3  7UA 24 
7UA C2  C22 C 0 1 Y N N -19.791 -4.236 130.452 3.456  -1.502 -3.427 C2  7UA 25 
7UA C1  C23 C 0 1 Y N N -20.456 -3.028 130.569 2.252  -1.489 -2.751 C1  7UA 26 
7UA C   C24 C 0 1 Y N N -19.788 -1.950 131.148 2.226  -1.235 -1.387 C   7UA 27 
7UA O   O3  O 0 1 N N N -20.372 -0.747 131.323 1.042  -1.222 -0.720 O   7UA 28 
7UA C9  C25 C 0 1 N N N -21.585 1.900  130.771 -2.639 -1.481 -1.426 C9  7UA 29 
7UA C11 C26 C 0 1 N N N -21.722 4.357  130.591 -5.129 -1.663 -1.335 C11 7UA 30 
7UA C12 C27 C 0 1 N N N -21.668 4.618  129.083 -6.327 -1.707 -0.422 C12 7UA 31 
7UA O1  O4  O 0 1 N N N -20.810 5.403  128.700 -7.560 -1.824 -0.938 O1  7UA 32 
7UA O2  O5  O 0 1 N N N -22.455 4.137  128.258 -6.177 -1.637 0.775  O2  7UA 33 
7UA H3  H1  H 0 1 N N N -16.770 -3.345 131.679 5.532  -0.805 -0.860 H3  7UA 34 
7UA H5  H2  H 0 1 N N N -18.164 0.076  131.576 4.355  -0.932 1.204  H5  7UA 35 
7UA H4  H3  H 0 1 N N N -18.137 -0.726 133.183 3.159  0.358  0.932  H4  7UA 36 
7UA H6  H4  H 0 1 N N N -21.812 -0.596 129.857 -0.081 -2.155 -2.182 H6  7UA 37 
7UA H7  H5  H 0 1 N N N -22.322 -1.411 131.375 -0.259 -0.387 -2.090 H7  7UA 38 
7UA H9  H6  H 0 1 N N N -22.074 0.797  132.560 -1.273 -2.411 -0.044 H9  7UA 39 
7UA H8  H7  H 0 1 N N N -23.352 0.779  131.297 -1.395 -0.643 0.121  H8  7UA 40 
7UA H12 H8  H 0 1 N N N -22.791 3.177  132.033 -3.768 -2.380 0.173  H12 7UA 41 
7UA H13 H9  H 0 1 N N N -23.386 3.020  130.345 -3.900 -0.607 0.086  H13 7UA 42 
7UA H16 H10 H 0 1 N N N -14.708 -1.175 130.627 3.377  -3.389 1.016  H16 7UA 43 
7UA H18 H11 H 0 1 N N N -14.834 0.207  135.279 2.512  0.586  0.031  H18 7UA 44 
7UA H20 H12 H 0 1 N N N -17.799 -3.582 136.388 -1.384 2.872  2.038  H20 7UA 45 
7UA H22 H13 H 0 1 N N N -17.597 -0.337 129.660 3.011  -4.317 3.348  H22 7UA 46 
7UA H21 H14 H 0 1 N N N -16.183 -0.618 128.589 2.042  -2.812 3.794  H21 7UA 47 
7UA H25 H15 H 0 1 N N N -15.610 -0.885 139.643 1.417  4.912  -1.408 H25 7UA 48 
7UA H27 H16 H 0 1 N N N -16.647 -1.927 141.844 0.208  7.237  -1.429 H27 7UA 49 
7UA H19 H17 H 0 1 N N N -15.425 -0.256 137.634 1.971  2.888  -0.632 H19 7UA 50 
7UA H26 H18 H 0 1 N N N -18.420 -3.899 138.457 -1.719 4.944  1.572  H26 7UA 51 
7UA H17 H19 H 0 1 N N N -17.218 -3.101 133.999 -0.847 0.569  2.702  H17 7UA 52 
7UA H23 H20 H 0 1 N N N -14.857 1.277  129.841 0.383  -3.332 1.947  H23 7UA 53 
7UA H24 H21 H 0 1 N N N -16.271 1.558  130.913 1.351  -4.837 1.500  H24 7UA 54 
7UA H2  H22 H 0 1 N N N -17.967 -5.307 130.741 5.576  -1.268 -3.277 H2  7UA 55 
7UA H1  H23 H 0 1 N N N -20.309 -5.093 130.047 3.477  -1.699 -4.489 H1  7UA 56 
7UA H   H24 H 0 1 N N N -21.472 -2.922 130.219 1.331  -1.680 -3.283 H   7UA 57 
7UA H10 H25 H 0 1 N N N -21.476 1.684  129.698 -2.681 -0.580 -2.037 H10 7UA 58 
7UA H11 H26 H 0 1 N N N -20.594 2.085  131.211 -2.642 -2.359 -2.073 H11 7UA 59 
7UA H15 H27 H 0 1 N N N -20.691 4.254  130.961 -5.215 -0.808 -2.007 H15 7UA 60 
7UA H14 H28 H 0 1 N N N -22.200 5.222  131.074 -5.083 -2.581 -1.919 H14 7UA 61 
7UA H28 H29 H 0 1 N N N -20.890 5.528  127.762 -8.298 -1.848 -0.313 H28 7UA 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 
7UA O2  C12 DOUB N N 1  
7UA O1  C12 SING N N 2  
7UA C12 C11 SING N N 3  
7UA C22 C23 SING N N 4  
7UA C22 C13 SING N N 5  
7UA C23 C13 SING N N 6  
7UA C2  C1  DOUB Y N 7  
7UA C2  C3  SING Y N 8  
7UA C1  C   SING Y N 9  
7UA C11 C10 SING N N 10 
7UA C9  C10 SING N N 11 
7UA C9  C8  SING N N 12 
7UA C13 N   SING N N 13 
7UA C3  C4  DOUB Y N 14 
7UA C7  O   SING N N 15 
7UA C7  C8  SING N N 16 
7UA C   O   SING N N 17 
7UA C   C5  DOUB Y N 18 
7UA C4  C5  SING Y N 19 
7UA C5  C6  SING N N 20 
7UA N   C6  SING N N 21 
7UA N   C14 SING N N 22 
7UA O3  C14 DOUB N N 23 
7UA C14 C15 SING N N 24 
7UA C15 C16 DOUB Y N 25 
7UA C15 C17 SING Y N 26 
7UA C16 C20 SING Y N 27 
7UA C17 C18 DOUB Y N 28 
7UA C20 C19 DOUB Y N 29 
7UA C18 C19 SING Y N 30 
7UA C19 C21 SING N N 31 
7UA C21 C25 DOUB Y N 32 
7UA C21 C24 SING Y N 33 
7UA C25 O4  SING Y N 34 
7UA C24 C26 DOUB Y N 35 
7UA O4  C26 SING Y N 36 
7UA C4  H3  SING N N 37 
7UA C6  H5  SING N N 38 
7UA C6  H4  SING N N 39 
7UA C7  H6  SING N N 40 
7UA C7  H7  SING N N 41 
7UA C8  H9  SING N N 42 
7UA C8  H8  SING N N 43 
7UA C10 H12 SING N N 44 
7UA C10 H13 SING N N 45 
7UA C13 H16 SING N N 46 
7UA C17 H18 SING N N 47 
7UA C20 H20 SING N N 48 
7UA C22 H22 SING N N 49 
7UA C22 H21 SING N N 50 
7UA C24 H25 SING N N 51 
7UA C26 H27 SING N N 52 
7UA C18 H19 SING N N 53 
7UA C25 H26 SING N N 54 
7UA C16 H17 SING N N 55 
7UA C23 H23 SING N N 56 
7UA C23 H24 SING N N 57 
7UA C3  H2  SING N N 58 
7UA C2  H1  SING N N 59 
7UA C1  H   SING N N 60 
7UA C9  H10 SING N N 61 
7UA C9  H11 SING N N 62 
7UA C11 H15 SING N N 63 
7UA C11 H14 SING N N 64 
7UA O1  H28 SING N N 65 
# 
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 
7UA SMILES           ACDLabs              12.01 "c4c(CN(C1CC1)C(c3ccc(c2cocc2)cc3)=O)c(ccc4)OCCCCCC(O)=O"                                                                                                                              
7UA InChI            InChI                1.03  "InChI=1S/C27H29NO5/c29-26(30)8-2-1-5-16-33-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-32-19-23/h3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30)" 
7UA InChIKey         InChI                1.03  JXTGKWHQFWZAGE-UHFFFAOYSA-N                                                                                                                                                            
7UA SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cocc4"                                                                                                                                  
7UA SMILES           CACTVS               3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cocc4"                                                                                                                                  
7UA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O"                                                                                                                              
7UA SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccoc4)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 
7UA "SYSTEMATIC NAME" ACDLabs              12.01 "6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" 
7UA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[cyclopropyl-[4-(furan-3-yl)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 
7UA "Create component" 2016-12-06 RCSB 
7UA "Initial release"  2017-03-22 RCSB 
# 
