data_2UU
# 
_chem_comp.id                                    2UU 
_chem_comp.name                                  "4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H23 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-02-13 
_chem_comp.pdbx_modified_date                    2014-03-07 
_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                        509.572 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2UU 
_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        4OQ5 
_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 
2UU C1  C1  C 0 1 Y N N -16.063 22.484 19.666 -8.154 1.351  -1.205 C1  2UU 1  
2UU C2  C2  C 0 1 Y N N -12.122 24.083 16.640 6.584  -0.499 -1.341 C2  2UU 2  
2UU C3  C3  C 0 1 Y N N -11.146 23.589 17.466 7.399  0.600  -1.080 C3  2UU 3  
2UU C4  C4  C 0 1 Y N N -16.417 23.788 19.923 -7.288 1.136  -2.261 C4  2UU 4  
2UU C5  C5  C 0 1 Y N N -15.928 22.069 18.355 -7.680 1.870  -0.014 C5  2UU 5  
2UU C6  C6  C 0 1 Y N N -11.926 25.273 15.988 5.253  -0.469 -1.050 C6  2UU 6  
2UU C7  C7  C 0 1 Y N N -9.979  24.288 17.649 6.890  1.733  -0.524 C7  2UU 7  
2UU C8  C8  C 0 1 Y N N -11.814 27.276 13.433 2.439  -1.015 -1.691 C8  2UU 8  
2UU C9  C9  C 0 1 Y N N -9.378  27.883 15.681 2.804  1.910  0.394  C9  2UU 9  
2UU C10 C10 C 0 1 Y N N -12.746 27.878 12.625 1.630  -2.084 -1.945 C10 2UU 10 
2UU C11 C11 C 0 1 Y N N -8.398  27.397 16.504 3.630  2.999  0.647  C11 2UU 11 
2UU C12 C12 C 0 1 Y N N -16.650 24.665 18.885 -5.945 1.433  -2.127 C12 2UU 12 
2UU C13 C13 C 0 1 Y N N -16.148 22.943 17.312 -6.340 2.175  0.124  C13 2UU 13 
2UU C14 C14 C 0 1 Y N N -14.983 26.681 17.122 -2.046 1.723  0.187  C14 2UU 14 
2UU C15 C15 C 0 1 Y N N -16.900 27.310 15.844 -3.907 0.223  0.428  C15 2UU 15 
2UU C16 C16 C 0 1 Y N N -14.534 27.981 17.043 -1.263 0.867  0.936  C16 2UU 16 
2UU C17 C17 C 0 1 Y N N -16.456 28.603 15.754 -3.117 -0.632 1.172  C17 2UU 17 
2UU C18 C18 C 0 1 Y N N -12.179 28.944 15.076 1.586  -0.879 0.569  C18 2UU 18 
2UU C19 C19 C 0 1 Y N N -10.759 25.987 16.166 4.693  0.683  -0.482 C19 2UU 19 
2UU C20 C20 C 0 1 Y N N -9.769  25.497 17.007 5.523  1.798  -0.206 C20 2UU 20 
2UU C21 C21 C 0 1 Y N N -11.534 27.806 14.660 2.428  -0.404 -0.434 C21 2UU 21 
2UU C22 C22 C 0 1 Y N N -10.560 27.194 15.512 3.314  0.752  -0.167 C22 2UU 22 
2UU C23 C23 C 0 1 Y N N -13.417 29.011 13.040 0.782  -2.577 -0.947 C23 2UU 23 
2UU C24 C24 C 0 1 Y N N -8.590  26.214 17.184 4.962  2.954  0.364  C24 2UU 24 
2UU C25 C25 C 0 1 Y N N -13.127 29.546 14.278 0.765  -1.968 0.320  C25 2UU 25 
2UU C26 C26 C 0 1 Y N N -16.508 24.240 17.585 -5.467 1.949  -0.931 C26 2UU 26 
2UU C27 C27 C 0 1 Y N N -16.175 26.353 16.517 -3.373 1.405  -0.067 C27 2UU 27 
2UU C28 C28 C 0 1 Y N N -15.268 28.916 16.359 -1.797 -0.309 1.428  C28 2UU 28 
2UU C29 C29 C 0 1 N N N -14.421 29.625 12.160 -0.090 -3.730 -1.224 C29 2UU 29 
2UU C30 C30 C 0 1 N N N -7.488  25.764 18.089 5.832  4.151  0.649  C30 2UU 30 
2UU N31 N31 N 0 1 N N N -13.802 30.707 14.769 -0.074 -2.453 1.316  N31 2UU 31 
2UU O32 O32 O 0 1 N N N -15.297 30.399 12.519 -0.826 -4.157 -0.356 O32 2UU 32 
2UU O33 O33 O 0 1 N N N -13.721 30.749 17.319 0.252  -0.612 2.927  O33 2UU 33 
2UU O34 O34 O 0 1 N N N -15.823 31.444 16.132 -1.681 -2.178 3.169  O34 2UU 34 
2UU O35 O35 O 0 1 N N N -14.215 29.169 10.910 -0.073 -4.312 -2.440 O35 2UU 35 
2UU O36 O36 O 0 1 N N N -16.739 25.079 16.519 -4.148 2.248  -0.798 O36 2UU 36 
2UU S37 S37 S 0 1 N N N -14.675 30.566 16.247 -0.792 -1.403 2.376  S37 2UU 37 
2UU H1  H1  H 0 1 N N N -15.893 21.793 20.479 -9.203 1.118  -1.312 H1  2UU 38 
2UU H2  H2  H 0 1 N N N -13.043 23.536 16.503 7.012  -1.387 -1.783 H2  2UU 39 
2UU H3  H3  H 0 1 N N N -11.296 22.648 17.974 8.450  0.552  -1.323 H3  2UU 40 
2UU H4  H4  H 0 1 N N N -16.513 24.127 20.944 -7.661 0.735  -3.192 H4  2UU 41 
2UU H5  H5  H 0 1 N N N -15.647 21.048 18.145 -8.359 2.037  0.809  H5  2UU 42 
2UU H6  H6  H 0 1 N N N -12.692 25.655 15.329 4.633  -1.328 -1.258 H6  2UU 43 
2UU H7  H7  H 0 1 N N N -9.216  23.890 18.301 7.534  2.578  -0.327 H7  2UU 44 
2UU H8  H8  H 0 1 N N N -11.303 26.385 13.099 3.094  -0.642 -2.464 H8  2UU 45 
2UU H9  H9  H 0 1 N N N -9.224  28.816 15.159 1.752  1.972  0.628  H9  2UU 46 
2UU H10 H10 H 0 1 N N N -12.957 27.460 11.652 1.643  -2.550 -2.919 H10 2UU 47 
2UU H11 H11 H 0 1 N N N -7.473  27.942 16.621 3.209  3.896  1.077  H11 2UU 48 
2UU H12 H12 H 0 1 N N N -16.943 25.683 19.092 -5.269 1.264  -2.952 H12 2UU 49 
2UU H13 H13 H 0 1 N N N -16.038 22.611 16.290 -5.970 2.576  1.056  H13 2UU 50 
2UU H14 H14 H 0 1 N N N -14.410 25.933 17.649 -1.628 2.642  -0.197 H14 2UU 51 
2UU H15 H15 H 0 1 N N N -17.836 27.037 15.379 -4.939 -0.027 0.232  H15 2UU 52 
2UU H16 H16 H 0 1 N N N -13.606 28.263 17.519 -0.231 1.117  1.137  H16 2UU 53 
2UU H17 H17 H 0 1 N N N -17.025 29.352 15.223 -3.532 -1.551 1.558  H17 2UU 54 
2UU H18 H18 H 0 1 N N N -11.941 29.372 16.039 1.579  -0.407 1.540  H18 2UU 55 
2UU H19 H19 H 0 1 N N N -7.650  26.174 19.097 6.231  4.077  1.660  H19 2UU 56 
2UU H20 H20 H 0 1 N N N -7.479  24.665 18.137 6.656  4.180  -0.065 H20 2UU 57 
2UU H21 H21 H 0 1 N N N -6.524  26.122 17.698 5.240  5.061  0.557  H21 2UU 58 
2UU H31 H31 H 0 1 N N N -13.113 31.420 14.897 -0.239 -3.405 1.390  H31 2UU 59 
2UU H35 H35 H 0 1 N N N -14.864 29.542 10.325 -0.663 -5.065 -2.574 H35 2UU 60 
# 
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 
2UU O35 C29 SING N N 1  
2UU C29 O32 DOUB N N 2  
2UU C29 C23 SING N N 3  
2UU C10 C23 DOUB Y N 4  
2UU C10 C8  SING Y N 5  
2UU C23 C25 SING Y N 6  
2UU C8  C21 DOUB Y N 7  
2UU C25 N31 SING N N 8  
2UU C25 C18 DOUB Y N 9  
2UU C21 C18 SING Y N 10 
2UU C21 C22 SING N N 11 
2UU N31 S37 SING N N 12 
2UU C22 C9  DOUB Y N 13 
2UU C22 C19 SING Y N 14 
2UU C9  C11 SING Y N 15 
2UU C17 C15 DOUB Y N 16 
2UU C17 C28 SING Y N 17 
2UU C15 C27 SING Y N 18 
2UU C6  C19 DOUB Y N 19 
2UU C6  C2  SING Y N 20 
2UU O34 S37 DOUB N N 21 
2UU C19 C20 SING Y N 22 
2UU S37 C28 SING N N 23 
2UU S37 O33 DOUB N N 24 
2UU C28 C16 DOUB Y N 25 
2UU C11 C24 DOUB Y N 26 
2UU C27 O36 SING N N 27 
2UU C27 C14 DOUB Y N 28 
2UU O36 C26 SING N N 29 
2UU C2  C3  DOUB Y N 30 
2UU C20 C24 SING Y N 31 
2UU C20 C7  DOUB Y N 32 
2UU C16 C14 SING Y N 33 
2UU C24 C30 SING N N 34 
2UU C13 C26 DOUB Y N 35 
2UU C13 C5  SING Y N 36 
2UU C3  C7  SING Y N 37 
2UU C26 C12 SING Y N 38 
2UU C5  C1  DOUB Y N 39 
2UU C12 C4  DOUB Y N 40 
2UU C1  C4  SING Y N 41 
2UU C1  H1  SING N N 42 
2UU C2  H2  SING N N 43 
2UU C3  H3  SING N N 44 
2UU C4  H4  SING N N 45 
2UU C5  H5  SING N N 46 
2UU C6  H6  SING N N 47 
2UU C7  H7  SING N N 48 
2UU C8  H8  SING N N 49 
2UU C9  H9  SING N N 50 
2UU C10 H10 SING N N 51 
2UU C11 H11 SING N N 52 
2UU C12 H12 SING N N 53 
2UU C13 H13 SING N N 54 
2UU C14 H14 SING N N 55 
2UU C15 H15 SING N N 56 
2UU C16 H16 SING N N 57 
2UU C17 H17 SING N N 58 
2UU C18 H18 SING N N 59 
2UU C30 H19 SING N N 60 
2UU C30 H20 SING N N 61 
2UU C30 H21 SING N N 62 
2UU N31 H31 SING N N 63 
2UU O35 H35 SING N N 64 
# 
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 
2UU SMILES           ACDLabs              12.01 "O=S(=O)(Nc3cc(c2c1ccccc1c(cc2)C)ccc3C(=O)O)c5ccc(Oc4ccccc4)cc5"                                                                                                    
2UU InChI            InChI                1.03  "InChI=1S/C30H23NO5S/c1-20-11-17-26(27-10-6-5-9-25(20)27)21-12-18-28(30(32)33)29(19-21)31-37(34,35)24-15-13-23(14-16-24)36-22-7-3-2-4-8-22/h2-19,31H,1H3,(H,32,33)" 
2UU InChIKey         InChI                1.03  DEQMGQKUTHTLOR-UHFFFAOYSA-N                                                                                                                                         
2UU SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c5ccccc15"                                                                                                
2UU SMILES           CACTVS               3.385 "Cc1ccc(c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c5ccccc15"                                                                                                
2UU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c2c1cccc2)c3ccc(c(c3)NS(=O)(=O)c4ccc(cc4)Oc5ccccc5)C(=O)O"                                                                                                  
2UU SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c2c1cccc2)c3ccc(c(c3)NS(=O)(=O)c4ccc(cc4)Oc5ccccc5)C(=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 
2UU "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid" 
2UU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic 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 
2UU "Create component" 2014-02-13 RCSB 
2UU "Initial release"  2014-03-12 RCSB 
# 
