data_4UA
# 
_chem_comp.id                                    4UA 
_chem_comp.name                                  "4-[[(2-methoxy-5-methyl-phenyl)sulfonylamino]methyl]-4-phenyl-N-(p-tolylmethyl)piperidine-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H35 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-08 
_chem_comp.pdbx_modified_date                    2015-05-08 
_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                        521.671 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4UA 
_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        5ALH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
4UA C35  C35  C 0 1 Y N N 9.496  11.263 19.701 2.431   -5.644 -0.530 C35  4UA 1  
4UA C34  C34  C 0 1 Y N N 10.153 12.400 20.116 2.045   -4.847 -1.592 C34  4UA 2  
4UA C36  C36  C 0 1 Y N N 10.228 10.179 19.266 2.252   -5.201 0.767  C36  4UA 3  
4UA C33  C33  C 0 1 Y N N 11.532 12.445 20.093 1.482   -3.607 -1.356 C33  4UA 4  
4UA C37  C37  C 0 1 Y N N 11.605 10.237 19.246 1.688   -3.961 1.003  C37  4UA 5  
4UA C3   C3   C 0 1 Y N N 18.476 10.353 11.088 -7.782  -0.454 -0.372 C3   4UA 6  
4UA C7   C7   C 0 1 Y N N 16.165 10.482 11.666 -7.258  1.769  -1.089 C7   4UA 7  
4UA C4   C4   C 0 1 Y N N 18.826 10.686 12.384 -6.755  -0.399 0.551  C4   4UA 8  
4UA C6   C6   C 0 1 Y N N 16.513 10.813 12.962 -6.231  1.825  -0.165 C6   4UA 9  
4UA C26  C26  C 0 1 Y N N 10.301 7.305  21.969 3.319   4.446  -0.270 C26  4UA 10 
4UA C27  C27  C 0 1 Y N N 10.012 8.440  22.692 2.582   3.592  -1.066 C27  4UA 11 
4UA C24  C24  C 0 1 Y N N 12.644 7.837  22.060 4.602   2.592  0.540  C24  4UA 12 
4UA C32  C32  C 0 1 Y N N 12.290 11.372 19.650 1.303   -3.164 -0.059 C32  4UA 13 
4UA C2   C2   C 0 1 Y N N 17.148 10.260 10.722 -8.035  0.630  -1.191 C2   4UA 14 
4UA C5   C5   C 0 1 Y N N 17.842 10.923 13.325 -5.979  0.741  0.655  C5   4UA 15 
4UA C25  C25  C 0 1 Y N N 11.614 7.022  21.665 4.328   3.947  0.533  C25  4UA 16 
4UA C28  C28  C 0 1 Y N N 11.034 9.283  23.096 2.855   2.232  -1.061 C28  4UA 17 
4UA C23  C23  C 0 1 Y N N 12.353 8.971  22.777 3.868   1.733  -0.255 C23  4UA 18 
4UA C10  C10  C 0 1 N N N 16.681 10.761 16.534 -2.483  0.275  1.765  C10  4UA 19 
4UA C14  C14  C 0 1 N N N 14.294 12.636 18.821 0.496   -1.617 1.703  C14  4UA 20 
4UA C16  C16  C 0 1 N N N 14.392 10.135 19.076 -0.667  -1.725 -0.507 C16  4UA 21 
4UA C13  C13  C 0 1 N N N 15.558 12.404 18.002 -0.095  -0.228 1.963  C13  4UA 22 
4UA C17  C17  C 0 1 N N N 14.596 10.165 17.575 -1.272  -0.338 -0.273 C17  4UA 23 
4UA C15  C15  C 0 1 N N N 13.806 11.433 19.630 0.689   -1.812 0.198  C15  4UA 24 
4UA C1   C1   C 0 1 N N N 16.772 9.907  9.325  -9.154  0.569  -2.198 C1   4UA 25 
4UA C31  C31  C 0 1 N N N 11.964 5.820  20.907 5.131   4.882  1.400  C31  4UA 26 
4UA C30  C30  C 0 1 N N N 9.482  10.947 23.360 1.102   1.972  -2.646 C30  4UA 27 
4UA C8   C8   C 0 1 N N N 18.240 11.286 14.711 -4.860  0.802  1.661  C8   4UA 28 
4UA C18  C18  C 0 1 N N N 14.256 11.610 21.073 1.615   -0.721 -0.343 C18  4UA 29 
4UA N12  N12  N 0 1 N N N 15.554 11.186 17.217 -1.326  -0.083 1.173  N12  4UA 30 
4UA N9   N9   N 0 1 N N N 17.131 11.624 15.575 -3.623  0.312  1.047  N9   4UA 31 
4UA N19  N19  N 0 1 N N N 14.482 10.288 21.694 2.889   -0.760 0.379  N19  4UA 32 
4UA O11  O11  O 0 1 N N N 17.217 9.683  16.738 -2.498  0.565  2.945  O11  4UA 33 
4UA O21  O21  O 0 1 N N N 13.375 11.080 23.950 4.309   -0.392 -1.606 O21  4UA 34 
4UA O22  O22  O 0 1 N N N 14.692 8.950  23.850 5.269   -0.185 0.693  O22  4UA 35 
4UA O29  O29  O 0 1 N N N 10.715 10.414 23.839 2.130   1.389  -1.843 O29  4UA 36 
4UA S20  S20  S 0 1 N N N 13.805 9.908  23.225 4.218   0.006  -0.245 S20  4UA 37 
4UA H35  H35  H 0 1 N N N 8.417  11.221 19.716 2.867   -6.615 -0.714 H35  4UA 38 
4UA H34  H34  H 0 1 N N N 9.590  13.255 20.459 2.185   -5.193 -2.605 H34  4UA 39 
4UA H36  H36  H 0 1 N N N 9.722  9.282  18.940 2.553   -5.824 1.597  H36  4UA 40 
4UA H33  H33  H 0 1 N N N 12.034 13.340 20.429 1.181   -2.984 -2.186 H33  4UA 41 
4UA H37  H37  H 0 1 N N N 12.164 9.377  18.907 1.548   -3.615 2.016  H37  4UA 42 
4UA H3   H3   H 0 1 N N N 19.248 10.164 10.356 -8.385  -1.347 -0.456 H3   4UA 43 
4UA H4   H4   H 0 1 N N N 19.867 10.761 12.660 -6.558  -1.246 1.192  H4   4UA 44 
4UA H7   H7   H 0 1 N N N 15.124 10.397 11.392 -7.455  2.616  -1.729 H7   4UA 45 
4UA H6   H6   H 0 1 N N N 15.741 10.987 13.697 -5.625  2.715  -0.084 H6   4UA 46 
4UA H26  H26  H 0 1 N N N 9.509  6.646  21.645 3.110   5.506  -0.277 H26  4UA 47 
4UA H27  H27  H 0 1 N N N 8.988  8.673  22.944 1.793   3.982  -1.693 H27  4UA 48 
4UA H24  H24  H 0 1 N N N 13.666 7.591  21.811 5.391   2.204  1.168  H24  4UA 49 
4UA H11C H11C H 0 0 N N N 16.686 8.814  9.233  -10.074 0.933  -1.740 H11C 4UA 50 
4UA H12C H12C H 0 0 N N N 15.807 10.373 9.076  -8.905  1.192  -3.057 H12C 4UA 51 
4UA H13C H13C H 0 0 N N N 17.545 10.274 8.634  -9.294  -0.461 -2.525 H13C 4UA 52 
4UA H81C H81C H 0 0 N N N 18.773 10.431 15.152 -4.720  1.832  1.988  H81C 4UA 53 
4UA H82C H82C H 0 0 N N N 18.915 12.153 14.661 -5.109  0.179  2.521  H82C 4UA 54 
4UA H311 H311 H 0 0 N N N 11.965 6.051  19.832 4.652   4.976  2.374  H311 4UA 55 
4UA H312 H312 H 0 0 N N N 12.964 5.474  21.209 6.138   4.484  1.527  H312 4UA 56 
4UA H313 H313 H 0 0 N N N 11.226 5.030  21.111 5.185   5.862  0.926  H313 4UA 57 
4UA H9   H9   H 0 1 N N N 16.682 12.511 15.468 -3.625  0.015  0.124  H9   4UA 58 
4UA H141 H141 H 0 0 N N N 14.491 13.460 19.523 1.459   -1.702 2.207  H141 4UA 59 
4UA H142 H142 H 0 0 N N N 13.490 12.928 18.129 -0.183  -2.379 2.085  H142 4UA 60 
4UA H131 H131 H 0 0 N N N 15.683 13.254 17.315 -0.326  -0.122 3.023  H131 4UA 61 
4UA H132 H132 H 0 0 N N N 16.412 12.363 18.694 0.622   0.536  1.665  H132 4UA 62 
4UA H161 H161 H 0 0 N N N 13.706 9.310  19.319 -1.335  -2.486 -0.105 H161 4UA 63 
4UA H162 H162 H 0 0 N N N 15.365 9.957  19.558 -0.532  -1.887 -1.577 H162 4UA 64 
4UA H171 H171 H 0 0 N N N 14.968 9.185  17.240 -0.650  0.418  -0.753 H171 4UA 65 
4UA H172 H172 H 0 0 N N N 13.636 10.380 17.083 -2.279  -0.303 -0.688 H172 4UA 66 
4UA H181 H181 H 0 0 N N N 15.191 12.188 21.095 1.794   -0.890 -1.405 H181 4UA 67 
4UA H182 H182 H 0 0 N N N 13.478 12.149 21.634 1.148   0.254  -0.204 H182 4UA 68 
4UA H301 H301 H 0 0 N N N 9.219  11.843 23.941 0.377   2.470  -2.003 H301 4UA 69 
4UA H302 H302 H 0 0 N N N 9.587  11.216 22.299 1.543   2.699  -3.329 H302 4UA 70 
4UA H303 H303 H 0 0 N N N 8.689  10.193 23.471 0.603   1.191  -3.220 H303 4UA 71 
4UA H19  H19  H 0 1 N N N 14.132 9.607  21.051 2.954   -1.235 1.222  H19  4UA 72 
# 
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 
4UA C35 C34  SING Y N 1  
4UA C35 C36  DOUB Y N 2  
4UA C34 C33  DOUB Y N 3  
4UA C36 C37  SING Y N 4  
4UA C33 C32  SING Y N 5  
4UA C37 C32  DOUB Y N 6  
4UA C3  C4   SING Y N 7  
4UA C3  C2   DOUB Y N 8  
4UA C7  C6   DOUB Y N 9  
4UA C7  C2   SING Y N 10 
4UA C4  C5   DOUB Y N 11 
4UA C6  C5   SING Y N 12 
4UA C26 C27  SING Y N 13 
4UA C26 C25  DOUB Y N 14 
4UA C27 C28  DOUB Y N 15 
4UA C24 C25  SING Y N 16 
4UA C24 C23  DOUB Y N 17 
4UA C32 C15  SING N N 18 
4UA C2  C1   SING N N 19 
4UA C5  C8   SING N N 20 
4UA C25 C31  SING N N 21 
4UA C28 C23  SING Y N 22 
4UA C28 O29  SING N N 23 
4UA C23 S20  SING N N 24 
4UA C10 N12  SING N N 25 
4UA C10 N9   SING N N 26 
4UA C10 O11  DOUB N N 27 
4UA C14 C13  SING N N 28 
4UA C14 C15  SING N N 29 
4UA C16 C17  SING N N 30 
4UA C16 C15  SING N N 31 
4UA C13 N12  SING N N 32 
4UA C17 N12  SING N N 33 
4UA C15 C18  SING N N 34 
4UA C30 O29  SING N N 35 
4UA C8  N9   SING N N 36 
4UA C18 N19  SING N N 37 
4UA N19 S20  SING N N 38 
4UA O21 S20  DOUB N N 39 
4UA O22 S20  DOUB N N 40 
4UA C35 H35  SING N N 41 
4UA C34 H34  SING N N 42 
4UA C36 H36  SING N N 43 
4UA C33 H33  SING N N 44 
4UA C37 H37  SING N N 45 
4UA C3  H3   SING N N 46 
4UA C4  H4   SING N N 47 
4UA C7  H7   SING N N 48 
4UA C6  H6   SING N N 49 
4UA C26 H26  SING N N 50 
4UA C27 H27  SING N N 51 
4UA C24 H24  SING N N 52 
4UA C1  H11C SING N N 53 
4UA C1  H12C SING N N 54 
4UA C1  H13C SING N N 55 
4UA C8  H81C SING N N 56 
4UA C8  H82C SING N N 57 
4UA C31 H311 SING N N 58 
4UA C31 H312 SING N N 59 
4UA C31 H313 SING N N 60 
4UA N9  H9   SING N N 61 
4UA C14 H141 SING N N 62 
4UA C14 H142 SING N N 63 
4UA C13 H131 SING N N 64 
4UA C13 H132 SING N N 65 
4UA C16 H161 SING N N 66 
4UA C16 H162 SING N N 67 
4UA C17 H171 SING N N 68 
4UA C17 H172 SING N N 69 
4UA C18 H181 SING N N 70 
4UA C18 H182 SING N N 71 
4UA C30 H301 SING N N 72 
4UA C30 H302 SING N N 73 
4UA C30 H303 SING N N 74 
4UA N19 H19  SING N N 75 
# 
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 
4UA InChI            InChI                1.03  "InChI=1S/C29H35N3O4S/c1-22-9-12-24(13-10-22)20-30-28(33)32-17-15-29(16-18-32,25-7-5-4-6-8-25)21-31-37(34,35)27-19-23(2)11-14-26(27)36-3/h4-14,19,31H,15-18,20-21H2,1-3H3,(H,30,33)" 
4UA InChIKey         InChI                1.03  ASTQWJGBKMEGSZ-UHFFFAOYSA-N                                                                                                                                                          
4UA SMILES_CANONICAL CACTVS               3.385 "COc1ccc(C)cc1[S](=O)(=O)NCC2(CCN(CC2)C(=O)NCc3ccc(C)cc3)c4ccccc4"                                                                                                                   
4UA SMILES           CACTVS               3.385 "COc1ccc(C)cc1[S](=O)(=O)NCC2(CCN(CC2)C(=O)NCc3ccc(C)cc3)c4ccccc4"                                                                                                                   
4UA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)CNC(=O)N2CCC(CC2)(CNS(=O)(=O)c3cc(ccc3OC)C)c4ccccc4"                                                                                                                     
4UA SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)CNC(=O)N2CCC(CC2)(CNS(=O)(=O)c3cc(ccc3OC)C)c4ccccc4"                                                                                                                     
# 
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 
4UA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(2-methoxy-5-methyl-phenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]-4-phenyl-piperidine-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4UA "Create component" 2015-03-08 EBI  
4UA "Initial release"  2015-05-13 RCSB 
# 
