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 #