data_PZY # _chem_comp.id PZY _chem_comp.name "2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H37 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-30 _chem_comp.pdbx_modified_date 2020-02-28 _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 567.762 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZY _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 6U6F _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 PZY N1 N1 N 0 1 N N N -29.683 17.484 15.883 4.030 -1.428 -0.725 N1 PZY 1 PZY N3 N2 N 0 1 N N N -34.269 19.575 15.401 1.883 2.788 0.005 N3 PZY 2 PZY C4 C1 C 0 1 Y N N -31.258 15.845 16.657 1.725 -2.124 -0.802 C4 PZY 3 PZY C5 C2 C 0 1 Y N N -32.046 15.310 17.656 0.575 -2.527 -0.156 C5 PZY 4 PZY C6 C3 C 0 1 Y N N -32.057 15.877 18.927 0.552 -2.646 1.230 C6 PZY 5 PZY C7 C4 C 0 1 N N N -34.482 16.310 20.278 -2.083 -3.404 0.669 C7 PZY 6 PZY C8 C5 C 0 1 N N N -35.239 16.484 18.973 -3.437 -3.861 1.217 C8 PZY 7 PZY C10 C6 C 0 1 Y N N -37.533 15.957 19.905 -4.493 -5.297 -0.540 C10 PZY 8 PZY C13 C7 C 0 1 Y N N -38.147 14.368 17.732 -6.072 -3.198 -1.403 C13 PZY 9 PZY C15 C8 C 0 1 N N N -29.603 18.761 18.534 4.064 -1.644 2.110 C15 PZY 10 PZY C17 C9 C 0 1 N N N -33.130 19.834 16.270 3.320 2.547 0.189 C17 PZY 11 PZY C20 C10 C 0 1 N N N -35.529 19.648 16.146 1.293 3.397 1.205 C20 PZY 12 PZY C21 C11 C 0 1 Y N N -36.702 20.115 15.317 -0.110 3.852 0.899 C21 PZY 13 PZY C22 C12 C 0 1 Y N N -36.513 20.871 14.171 -0.333 5.128 0.417 C22 PZY 14 PZY C24 C13 C 0 1 Y N N -38.909 21.009 13.792 -2.684 4.684 0.328 C24 PZY 15 PZY C26 C14 C 0 1 Y N N -37.998 19.803 15.695 -1.174 2.991 1.095 C26 PZY 16 PZY C28 C15 C 0 1 N N N -40.214 20.653 11.663 -4.934 5.076 1.295 C28 PZY 17 PZY C1 C16 C 0 1 Y N N -31.256 16.985 19.185 1.684 -2.360 1.973 C1 PZY 18 PZY C2 C17 C 0 1 Y N N -30.455 17.552 18.184 2.854 -1.951 1.327 C2 PZY 19 PZY C3 C18 C 0 1 Y N N -30.461 16.959 16.905 2.871 -1.834 -0.072 C3 PZY 20 PZY S1 S1 S 0 1 N N N -33.076 15.170 20.173 -0.924 -3.161 2.043 S1 PZY 21 PZY C9 C19 C 0 1 Y N N -36.582 15.786 18.906 -4.399 -4.062 0.076 C9 PZY 22 PZY C11 C20 C 0 1 Y N N -38.765 15.321 19.830 -5.372 -5.480 -1.591 C11 PZY 23 PZY C12 C21 C 0 1 Y N N -39.070 14.528 18.743 -6.161 -4.431 -2.023 C12 PZY 24 PZY C14 C22 C 0 1 Y N N -36.911 14.996 17.811 -5.189 -3.013 -0.356 C14 PZY 25 PZY O1 O1 O 0 1 N N N -30.000 19.508 19.450 4.044 -1.758 3.453 O1 PZY 26 PZY O2 O2 O 0 1 N N N -28.538 18.932 17.914 5.079 -1.289 1.545 O2 PZY 27 PZY S2 S2 S 0 1 N N N -30.252 17.968 14.432 3.930 -0.472 -2.073 S2 PZY 28 PZY O3 O3 O 0 1 N N N -29.389 18.997 13.975 5.262 -0.111 -2.409 O3 PZY 29 PZY O4 O4 O 0 1 N N N -30.452 16.808 13.640 3.055 -1.138 -2.973 O4 PZY 30 PZY N2 N3 N 0 1 N N N -31.720 18.639 14.695 3.165 0.928 -1.626 N2 PZY 31 PZY C16 C23 C 0 1 N N N -31.852 19.886 15.456 3.931 2.084 -1.137 C16 PZY 32 PZY C18 C24 C 0 1 N N N -34.113 18.289 14.736 1.178 1.551 -0.358 C18 PZY 33 PZY C19 C25 C 0 1 N N N -32.878 18.307 13.860 1.701 1.047 -1.707 C19 PZY 34 PZY C23 C26 C 0 1 Y N N -37.597 21.289 13.416 -1.620 5.544 0.132 C23 PZY 35 PZY C25 C27 C 0 1 Y N N -39.076 20.237 14.940 -2.462 3.409 0.814 C25 PZY 36 PZY C27 C28 C 0 1 N N N -40.106 21.480 12.949 -4.088 5.139 0.022 C27 PZY 37 PZY C29 C29 C 0 1 N N N -41.426 21.334 13.716 -4.055 6.577 -0.499 C29 PZY 38 PZY C30 C30 C 0 1 N N N -39.957 22.956 12.564 -4.700 4.225 -1.043 C30 PZY 39 PZY H1 H1 H 0 1 N N N -28.998 16.783 15.681 4.898 -1.701 -0.387 H1 PZY 40 PZY H3 H3 H 0 1 N N N -31.260 15.396 15.675 1.737 -2.039 -1.879 H3 PZY 41 PZY H4 H4 H 0 1 N N N -32.659 14.445 17.450 -0.312 -2.752 -0.730 H4 PZY 42 PZY H5 H5 H 0 1 N N N -34.106 17.294 20.593 -1.691 -4.163 -0.008 H5 PZY 43 PZY H6 H6 H 0 1 N N N -35.182 15.926 21.035 -2.208 -2.466 0.129 H6 PZY 44 PZY H7 H7 H 0 1 N N N -34.611 16.091 18.160 -3.312 -4.799 1.758 H7 PZY 45 PZY H8 H8 H 0 1 N N N -35.407 17.560 18.818 -3.829 -3.102 1.894 H8 PZY 46 PZY H9 H9 H 0 1 N N N -37.311 16.592 20.750 -3.876 -6.116 -0.202 H9 PZY 47 PZY H10 H10 H 0 1 N N N -38.385 13.753 16.877 -6.689 -2.378 -1.740 H10 PZY 48 PZY H11 H11 H 0 1 N N N -33.275 20.797 16.781 3.805 3.469 0.511 H11 PZY 49 PZY H12 H12 H 0 1 N N N -33.053 19.030 17.017 3.467 1.777 0.946 H12 PZY 50 PZY H13 H13 H 0 1 N N N -35.396 20.348 16.984 1.270 2.663 2.011 H13 PZY 51 PZY H14 H14 H 0 1 N N N -35.759 18.646 16.538 1.895 4.253 1.511 H14 PZY 52 PZY H15 H15 H 0 1 N N N -35.512 21.137 13.864 0.498 5.801 0.264 H15 PZY 53 PZY H16 H16 H 0 1 N N N -38.170 19.217 16.586 -1.000 1.993 1.467 H16 PZY 54 PZY H17 H17 H 0 1 N N N -40.322 19.589 11.919 -5.949 5.405 1.073 H17 PZY 55 PZY H18 H18 H 0 1 N N N -41.092 20.982 11.088 -4.957 4.051 1.666 H18 PZY 56 PZY H19 H19 H 0 1 N N N -39.306 20.795 11.059 -4.498 5.727 2.053 H19 PZY 57 PZY H20 H20 H 0 1 N N N -31.251 17.416 20.175 1.664 -2.452 3.049 H20 PZY 58 PZY H21 H21 H 0 1 N N N -39.486 15.447 20.624 -5.442 -6.443 -2.074 H21 PZY 59 PZY H22 H22 H 0 1 N N N -40.029 14.034 18.684 -6.852 -4.575 -2.841 H22 PZY 60 PZY H23 H23 H 0 1 N N N -36.196 14.869 17.011 -5.120 -2.050 0.128 H23 PZY 61 PZY H24 H24 H 0 1 N N N -29.369 20.205 19.586 4.862 -1.546 3.923 H24 PZY 62 PZY H25 H25 H 0 1 N N N -30.990 20.000 16.130 3.879 2.892 -1.867 H25 PZY 63 PZY H26 H26 H 0 1 N N N -31.891 20.739 14.763 4.971 1.795 -0.981 H26 PZY 64 PZY H27 H27 H 0 1 N N N -34.998 18.090 14.114 1.354 0.794 0.406 H27 PZY 65 PZY H28 H28 H 0 1 N N N -34.012 17.497 15.493 0.109 1.751 -0.434 H28 PZY 66 PZY H29 H29 H 0 1 N N N -32.995 19.063 13.070 1.435 1.756 -2.491 H29 PZY 67 PZY H30 H30 H 0 1 N N N -32.734 17.317 13.402 1.266 0.072 -1.928 H30 PZY 68 PZY H31 H31 H 0 1 N N N -37.420 21.848 12.509 -1.794 6.540 -0.248 H31 PZY 69 PZY H32 H32 H 0 1 N N N -40.075 19.969 15.251 -3.293 2.737 0.967 H32 PZY 70 PZY H33 H33 H 0 1 N N N -41.377 21.919 14.646 -3.619 7.228 0.259 H33 PZY 71 PZY H34 H34 H 0 1 N N N -42.254 21.704 13.094 -3.453 6.622 -1.406 H34 PZY 72 PZY H35 H35 H 0 1 N N N -41.594 20.274 13.958 -5.070 6.907 -0.720 H35 PZY 73 PZY H36 H36 H 0 1 N N N -39.878 23.567 13.475 -5.715 4.555 -1.264 H36 PZY 74 PZY H37 H37 H 0 1 N N N -39.050 23.086 11.955 -4.097 4.270 -1.950 H37 PZY 75 PZY H38 H38 H 0 1 N N N -40.836 23.274 11.985 -4.723 3.201 -0.672 H38 PZY 76 # # 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 PZY C28 C27 SING N N 1 PZY C30 C27 SING N N 2 PZY C27 C29 SING N N 3 PZY C27 C24 SING N N 4 PZY C23 C24 DOUB Y N 5 PZY C23 C22 SING Y N 6 PZY O4 S2 DOUB N N 7 PZY C24 C25 SING Y N 8 PZY C19 N2 SING N N 9 PZY C19 C18 SING N N 10 PZY O3 S2 DOUB N N 11 PZY C22 C21 DOUB Y N 12 PZY S2 N2 SING N N 13 PZY S2 N1 SING N N 14 PZY N2 C16 SING N N 15 PZY C18 N3 SING N N 16 PZY C25 C26 DOUB Y N 17 PZY C21 C26 SING Y N 18 PZY C21 C20 SING N N 19 PZY N3 C20 SING N N 20 PZY N3 C17 SING N N 21 PZY C16 C17 SING N N 22 PZY N1 C3 SING N N 23 PZY C4 C3 DOUB Y N 24 PZY C4 C5 SING Y N 25 PZY C3 C2 SING Y N 26 PZY C5 C6 DOUB Y N 27 PZY C13 C14 DOUB Y N 28 PZY C13 C12 SING Y N 29 PZY C14 C9 SING Y N 30 PZY O2 C15 DOUB N N 31 PZY C2 C15 SING N N 32 PZY C2 C1 DOUB Y N 33 PZY C15 O1 SING N N 34 PZY C12 C11 DOUB Y N 35 PZY C9 C8 SING N N 36 PZY C9 C10 DOUB Y N 37 PZY C6 C1 SING Y N 38 PZY C6 S1 SING N N 39 PZY C8 C7 SING N N 40 PZY C11 C10 SING Y N 41 PZY S1 C7 SING N N 42 PZY N1 H1 SING N N 43 PZY C4 H3 SING N N 44 PZY C5 H4 SING N N 45 PZY C7 H5 SING N N 46 PZY C7 H6 SING N N 47 PZY C8 H7 SING N N 48 PZY C8 H8 SING N N 49 PZY C10 H9 SING N N 50 PZY C13 H10 SING N N 51 PZY C17 H11 SING N N 52 PZY C17 H12 SING N N 53 PZY C20 H13 SING N N 54 PZY C20 H14 SING N N 55 PZY C22 H15 SING N N 56 PZY C26 H16 SING N N 57 PZY C28 H17 SING N N 58 PZY C28 H18 SING N N 59 PZY C28 H19 SING N N 60 PZY C1 H20 SING N N 61 PZY C11 H21 SING N N 62 PZY C12 H22 SING N N 63 PZY C14 H23 SING N N 64 PZY O1 H24 SING N N 65 PZY C16 H25 SING N N 66 PZY C16 H26 SING N N 67 PZY C18 H27 SING N N 68 PZY C18 H28 SING N N 69 PZY C19 H29 SING N N 70 PZY C19 H30 SING N N 71 PZY C23 H31 SING N N 72 PZY C25 H32 SING N N 73 PZY C29 H33 SING N N 74 PZY C29 H34 SING N N 75 PZY C29 H35 SING N N 76 PZY C30 H36 SING N N 77 PZY C30 H37 SING N N 78 PZY C30 H38 SING N N 79 # # 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 PZY SMILES ACDLabs 12.01 "N(c1ccc(cc1C(O)=O)SCCc2ccccc2)S(N4CCN(Cc3ccc(cc3)C(C)(C)C)CC4)(=O)=O" PZY InChI InChI 1.03 "InChI=1S/C30H37N3O4S2/c1-30(2,3)25-11-9-24(10-12-25)22-32-16-18-33(19-17-32)39(36,37)31-28-14-13-26(21-27(28)29(34)35)38-20-15-23-7-5-4-6-8-23/h4-14,21,31H,15-20,22H2,1-3H3,(H,34,35)" PZY InChIKey InChI 1.03 WIWNZUYJVZDDEH-UHFFFAOYSA-N PZY SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(CN2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(O)=O)cc1" PZY SMILES CACTVS 3.385 "CC(C)(C)c1ccc(CN2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(O)=O)cc1" PZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCc4ccccc4" PZY SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCc4ccccc4" # # 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 PZY "SYSTEMATIC NAME" ACDLabs 12.01 "2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid" PZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[[4-[(4-~{tert}-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)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 PZY "Create component" 2019-08-30 RCSB PZY "Initial release" 2020-03-04 RCSB ##