data_3ZK # _chem_comp.id 3ZK _chem_comp.name "4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H39 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-17 _chem_comp.pdbx_modified_date 2015-03-20 _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 533.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3ZK _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 4RYC _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 3ZK C2 C2 C 0 1 N N N 70.509 8.985 47.885 -2.016 2.018 -0.890 C2 3ZK 1 3ZK C13 C13 C 0 1 Y N N 72.004 12.486 47.753 -3.812 -1.251 -0.450 C13 3ZK 2 3ZK C16 C16 C 0 1 Y N N 72.777 12.518 48.942 -2.812 -2.156 -0.804 C16 3ZK 3 3ZK C17 C17 C 0 1 Y N N 72.066 10.243 49.459 -1.297 -0.343 -1.213 C17 3ZK 4 3ZK C18 C18 C 0 1 N N N 68.255 9.988 48.170 -0.633 3.938 -0.309 C18 3ZK 5 3ZK C19 C19 C 0 1 Y N N 72.783 11.395 49.808 -1.558 -1.696 -1.184 C19 3ZK 6 3ZK C20 C20 C 0 1 Y N N 67.662 2.862 43.171 6.551 -0.379 0.867 C20 3ZK 7 3ZK C21 C21 C 0 1 Y N N 67.830 1.572 45.220 4.773 -1.928 0.451 C21 3ZK 8 3ZK C22 C22 C 0 1 N N N 68.285 7.986 44.712 1.389 1.850 -2.092 C22 3ZK 9 3ZK C23 C23 C 0 1 N N N 67.002 5.989 44.890 3.364 0.684 -1.514 C23 3ZK 10 3ZK C25 C25 C 0 1 Y N N 66.515 2.124 42.815 7.418 -1.182 0.149 C25 3ZK 11 3ZK C26 C26 C 0 1 Y N N 66.690 0.834 44.855 5.641 -2.733 -0.263 C26 3ZK 12 3ZK C27 C27 C 0 1 Y N N 66.024 1.107 43.653 6.963 -2.358 -0.416 C27 3ZK 13 3ZK C29 C29 C 0 1 N N N 70.003 14.430 45.874 -7.326 -1.417 0.647 C29 3ZK 14 3ZK S1 S1 S 0 1 N N N 69.781 3.482 44.818 4.126 0.266 1.942 S1 3ZK 15 3ZK N3 N3 N 0 1 N N N 69.151 8.889 47.721 -0.861 2.493 -0.383 N3 3ZK 16 3ZK N4 N4 N 0 1 N N N 69.298 5.021 44.604 3.444 1.336 0.878 N4 3ZK 17 3ZK C5 C5 C 0 1 N N N 68.564 7.589 47.294 0.167 1.564 0.093 C5 3ZK 18 3ZK C6 C6 C 0 1 N N S 68.896 7.136 45.841 1.508 1.910 -0.558 C6 3ZK 19 3ZK C7 C7 C 0 1 Y N N 71.275 10.226 48.294 -2.295 0.569 -0.860 C7 3ZK 20 3ZK C8 C8 C 0 1 N N S 68.385 5.714 45.503 2.571 0.849 -0.193 C8 3ZK 21 3ZK C9 C9 C 0 1 Y N N 68.307 2.595 44.383 5.229 -0.754 1.020 C9 3ZK 22 3ZK C10 C10 C 0 1 Y N N 71.269 11.323 47.419 -3.556 0.106 -0.477 C10 3ZK 23 3ZK O11 O11 O 0 1 N N N 70.811 3.179 43.853 4.932 1.035 2.823 O11 3ZK 24 3ZK O12 O12 O 0 1 N N N 70.126 3.264 46.191 3.076 -0.581 2.388 O12 3ZK 25 3ZK N14 N14 N 0 1 N N N 67.290 7.140 44.022 2.312 0.791 -2.557 N14 3ZK 26 3ZK O15 O15 O 0 1 N N N 71.280 8.073 47.611 -2.831 2.784 -1.367 O15 3ZK 27 3ZK O24 O24 O 0 1 N N N 72.072 13.640 46.948 -5.041 -1.705 -0.084 O24 3ZK 28 3ZK O28 O28 O 0 1 N N N 73.552 13.673 49.190 -3.064 -3.490 -0.777 O28 3ZK 29 3ZK O30 O30 O 0 1 N N N 69.792 15.401 43.656 -9.594 -1.013 1.378 O30 3ZK 30 3ZK C31 C31 C 0 1 N N N 71.409 13.818 45.683 -6.017 -0.722 0.266 C31 3ZK 31 3ZK C32 C32 C 0 1 N N N 69.221 14.430 44.543 -8.372 -0.364 1.022 C32 3ZK 32 3ZK C33 C33 C 0 1 N N N 67.198 10.626 47.222 -0.026 4.290 1.051 C33 3ZK 33 3ZK C34 C34 C 0 1 N N N 67.710 9.644 49.585 0.328 4.361 -1.421 C34 3ZK 34 3ZK C35 C35 C 0 1 N N N 64.772 0.308 43.264 7.908 -3.233 -1.200 C35 3ZK 35 3ZK C36 C36 C 0 1 N N N 74.291 13.850 50.414 -1.995 -4.360 -1.152 C36 3ZK 36 3ZK C37 C37 C 0 1 N N N 69.958 14.908 42.318 -10.643 -0.115 1.747 C37 3ZK 37 3ZK H1 H1 H 0 1 N N N 72.120 9.365 50.086 -0.321 0.012 -1.509 H1 3ZK 38 3ZK H2 H2 H 0 1 N N N 68.946 10.821 48.367 -1.581 4.462 -0.430 H2 3ZK 39 3ZK H3 H3 H 0 1 N N N 73.339 11.428 50.734 -0.786 -2.400 -1.457 H3 3ZK 40 3ZK H4 H4 H 0 1 N N N 68.041 3.629 42.512 6.908 0.538 1.313 H4 3ZK 41 3ZK H5 H5 H 0 1 N N N 68.340 1.352 46.146 3.740 -2.220 0.570 H5 3ZK 42 3ZK H6 H6 H 0 1 N N N 69.070 8.297 44.007 0.366 1.602 -2.376 H6 3ZK 43 3ZK H7 H7 H 0 1 N N N 67.796 8.877 45.133 1.672 2.810 -2.524 H7 3ZK 44 3ZK H8 H8 H 0 1 N N N 66.263 6.244 45.664 4.098 1.482 -1.624 H8 3ZK 45 3ZK H9 H9 H 0 1 N N N 66.642 5.128 44.309 3.849 -0.292 -1.552 H9 3ZK 46 3ZK H10 H10 H 0 1 N N N 66.007 2.342 41.887 8.451 -0.889 0.030 H10 3ZK 47 3ZK H11 H11 H 0 1 N N N 66.326 0.052 45.505 5.287 -3.655 -0.700 H11 3ZK 48 3ZK H12 H12 H 0 1 N N N 70.106 15.465 46.232 -7.686 -2.002 -0.199 H12 3ZK 49 3ZK H13 H13 H 0 1 N N N 69.450 13.838 46.618 -7.153 -2.076 1.498 H13 3ZK 50 3ZK H14 H14 H 0 1 N N N 70.134 5.569 44.589 3.622 2.286 0.964 H14 3ZK 51 3ZK H15 H15 H 0 1 N N N 67.470 7.669 47.380 0.257 1.646 1.176 H15 3ZK 52 3ZK H16 H16 H 0 1 N N N 68.930 6.812 47.981 -0.113 0.545 -0.173 H16 3ZK 53 3ZK H17 H17 H 0 1 N N N 69.990 7.143 45.724 1.836 2.901 -0.242 H17 3ZK 54 3ZK H18 H18 H 0 1 N N N 68.261 5.145 46.436 2.099 -0.091 0.094 H18 3ZK 55 3ZK H19 H19 H 0 1 N N N 70.708 11.280 46.497 -4.330 0.808 -0.204 H19 3ZK 56 3ZK H20 H20 H 0 1 N N N 66.453 7.662 43.860 1.827 -0.086 -2.673 H20 3ZK 57 3ZK H22 H22 H 0 1 N N N 71.311 12.841 45.188 -6.190 -0.062 -0.585 H22 3ZK 58 3ZK H23 H23 H 0 1 N N N 72.011 14.490 45.053 -5.657 -0.137 1.112 H23 3ZK 59 3ZK H24 H24 H 0 1 N N N 68.168 14.683 44.736 -8.011 0.221 1.868 H24 3ZK 60 3ZK H25 H25 H 0 1 N N N 69.280 13.433 44.083 -8.545 0.295 0.171 H25 3ZK 61 3ZK H26 H26 H 0 1 N N N 66.651 11.414 47.760 0.143 5.365 1.106 H26 3ZK 62 3ZK H27 H27 H 0 1 N N N 67.705 11.062 46.348 -0.711 3.989 1.843 H27 3ZK 63 3ZK H28 H28 H 0 1 N N N 66.491 9.852 46.888 0.922 3.766 1.172 H28 3ZK 64 3ZK H29 H29 H 0 1 N N N 68.514 9.200 50.190 -0.104 4.111 -2.390 H29 3ZK 65 3ZK H30 H30 H 0 1 N N N 67.349 10.562 50.072 0.498 5.436 -1.366 H30 3ZK 66 3ZK H31 H31 H 0 1 N N N 66.881 8.927 49.494 1.276 3.837 -1.301 H31 3ZK 67 3ZK H32 H32 H 0 1 N N N 65.068 -0.577 42.681 8.380 -3.951 -0.529 H32 3ZK 68 3ZK H33 H33 H 0 1 N N N 64.244 -0.012 44.174 7.353 -3.766 -1.971 H33 3ZK 69 3ZK H34 H34 H 0 1 N N N 64.107 0.941 42.658 8.674 -2.613 -1.666 H34 3ZK 70 3ZK H35 H35 H 0 1 N N N 74.817 14.816 50.389 -2.329 -5.396 -1.087 H35 3ZK 71 3ZK H36 H36 H 0 1 N N N 73.597 13.833 51.267 -1.689 -4.141 -2.175 H36 3ZK 72 3ZK H37 H37 H 0 1 N N N 75.023 13.036 50.521 -1.150 -4.208 -0.480 H37 3ZK 73 3ZK H38 H38 H 0 1 N N N 70.398 15.695 41.689 -10.329 0.475 2.608 H38 3ZK 74 3ZK H39 H39 H 0 1 N N N 70.624 14.033 42.330 -10.863 0.549 0.911 H39 3ZK 75 3ZK H40 H40 H 0 1 N N N 68.979 14.617 41.910 -11.536 -0.685 2.003 H40 3ZK 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 3ZK C37 O30 SING N N 1 3ZK C25 C20 DOUB Y N 2 3ZK C25 C27 SING Y N 3 3ZK C20 C9 SING Y N 4 3ZK C35 C27 SING N N 5 3ZK C27 C26 DOUB Y N 6 3ZK O30 C32 SING N N 7 3ZK O11 S1 DOUB N N 8 3ZK N14 C22 SING N N 9 3ZK N14 C23 SING N N 10 3ZK C9 S1 SING N N 11 3ZK C9 C21 DOUB Y N 12 3ZK C32 C29 SING N N 13 3ZK N4 S1 SING N N 14 3ZK N4 C8 SING N N 15 3ZK C22 C6 SING N N 16 3ZK S1 O12 DOUB N N 17 3ZK C26 C21 SING Y N 18 3ZK C23 C8 SING N N 19 3ZK C8 C6 SING N N 20 3ZK C31 C29 SING N N 21 3ZK C31 O24 SING N N 22 3ZK C6 C5 SING N N 23 3ZK O24 C13 SING N N 24 3ZK C33 C18 SING N N 25 3ZK C5 N3 SING N N 26 3ZK C10 C13 DOUB Y N 27 3ZK C10 C7 SING Y N 28 3ZK O15 C2 DOUB N N 29 3ZK N3 C2 SING N N 30 3ZK N3 C18 SING N N 31 3ZK C13 C16 SING Y N 32 3ZK C2 C7 SING N N 33 3ZK C18 C34 SING N N 34 3ZK C7 C17 DOUB Y N 35 3ZK C16 O28 SING N N 36 3ZK C16 C19 DOUB Y N 37 3ZK O28 C36 SING N N 38 3ZK C17 C19 SING Y N 39 3ZK C17 H1 SING N N 40 3ZK C18 H2 SING N N 41 3ZK C19 H3 SING N N 42 3ZK C20 H4 SING N N 43 3ZK C21 H5 SING N N 44 3ZK C22 H6 SING N N 45 3ZK C22 H7 SING N N 46 3ZK C23 H8 SING N N 47 3ZK C23 H9 SING N N 48 3ZK C25 H10 SING N N 49 3ZK C26 H11 SING N N 50 3ZK C29 H12 SING N N 51 3ZK C29 H13 SING N N 52 3ZK N4 H14 SING N N 53 3ZK C5 H15 SING N N 54 3ZK C5 H16 SING N N 55 3ZK C6 H17 SING N N 56 3ZK C8 H18 SING N N 57 3ZK C10 H19 SING N N 58 3ZK N14 H20 SING N N 59 3ZK C31 H22 SING N N 60 3ZK C31 H23 SING N N 61 3ZK C32 H24 SING N N 62 3ZK C32 H25 SING N N 63 3ZK C33 H26 SING N N 64 3ZK C33 H27 SING N N 65 3ZK C33 H28 SING N N 66 3ZK C34 H29 SING N N 67 3ZK C34 H30 SING N N 68 3ZK C34 H31 SING N N 69 3ZK C35 H32 SING N N 70 3ZK C35 H33 SING N N 71 3ZK C35 H34 SING N N 72 3ZK C36 H35 SING N N 73 3ZK C36 H36 SING N N 74 3ZK C36 H37 SING N N 75 3ZK C37 H38 SING N N 76 3ZK C37 H39 SING N N 77 3ZK C37 H40 SING N N 78 # 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 3ZK SMILES ACDLabs 12.01 "O=S(=O)(NC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)c3ccc(cc3)C" 3ZK InChI InChI 1.03 "InChI=1S/C27H39N3O6S/c1-19(2)30(27(31)21-9-12-25(35-5)26(15-21)36-14-6-13-34-4)18-22-16-28-17-24(22)29-37(32,33)23-10-7-20(3)8-11-23/h7-12,15,19,22,24,28-29H,6,13-14,16-18H2,1-5H3/t22-,24+/m0/s1" 3ZK InChIKey InChI 1.03 RCXREJXZQYBNRM-LADGPHEKSA-N 3ZK SMILES_CANONICAL CACTVS 3.385 "COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](=O)(=O)c3ccc(C)cc3)C(C)C" 3ZK SMILES CACTVS 3.385 "COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2N[S](=O)(=O)c3ccc(C)cc3)C(C)C" 3ZK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)N[C@@H]2CNC[C@H]2CN(C(C)C)C(=O)c3ccc(c(c3)OCCCOC)OC" 3ZK SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)NC2CNCC2CN(C(C)C)C(=O)c3ccc(c(c3)OCCCOC)OC" # 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 3ZK "SYSTEMATIC NAME" ACDLabs 12.01 "4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide" 3ZK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-yl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3ZK "Create component" 2014-12-17 RCSB 3ZK "Initial release" 2015-03-25 RCSB #