data_8ZV # _chem_comp.id 8ZV _chem_comp.name "2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H38 N2 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-23 _chem_comp.pdbx_modified_date 2018-03-09 _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 578.674 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ZV _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 5V8T _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 8ZV C11 C1 C 0 1 N N N -127.253 -28.077 154.852 1.412 1.564 0.913 C11 8ZV 1 8ZV C16 C2 C 0 1 Y N N -128.514 -23.360 155.693 -4.683 1.957 0.165 C16 8ZV 2 8ZV C15 C3 C 0 1 Y N N -129.635 -24.082 156.009 -3.437 1.365 0.372 C15 8ZV 3 8ZV C14 C4 C 0 1 N N N -129.707 -25.578 155.887 -2.219 2.201 0.424 C14 8ZV 4 8ZV C12 C5 C 0 1 N N N -128.465 -27.699 155.697 0.191 2.455 0.677 C12 8ZV 5 8ZV C17 C6 C 0 1 Y N N -128.523 -21.978 155.828 -5.822 1.170 0.117 C17 8ZV 6 8ZV C04 C7 C 0 1 N N N -125.292 -25.810 151.927 4.792 -1.908 -2.787 C04 8ZV 7 8ZV C05 C8 C 0 1 N N N -124.183 -26.612 151.248 4.536 -3.342 -2.313 C05 8ZV 8 8ZV C06 C9 C 0 1 N N N -124.520 -28.109 151.255 3.048 -3.511 -1.994 C06 8ZV 9 8ZV C07 C10 C 0 1 N N N -125.836 -28.347 150.503 2.654 -2.552 -0.869 C07 8ZV 10 8ZV C08 C11 C 0 1 N N S -127.007 -27.579 151.149 2.889 -1.110 -1.327 C08 8ZV 11 8ZV C09 C12 C 0 1 N N N -127.340 -28.283 152.444 2.634 -0.167 -0.179 C09 8ZV 12 8ZV C19 C13 C 0 1 N N N -126.818 -20.260 156.250 -8.169 0.875 -0.123 C19 8ZV 13 8ZV C20 C14 C 0 1 N N N -125.316 -20.449 156.171 -9.438 1.698 -0.357 C20 8ZV 14 8ZV C22 C15 C 0 1 N N N -123.972 -18.707 157.160 -10.525 3.098 -1.971 C22 8ZV 15 8ZV C23 C16 C 0 1 Y N N -129.651 -21.336 156.281 -5.725 -0.205 0.275 C23 8ZV 16 8ZV C24 C17 C 0 1 Y N N -130.788 -22.076 156.602 -4.488 -0.798 0.481 C24 8ZV 17 8ZV C26 C18 C 0 1 N N N -131.685 -20.064 157.675 -5.618 -2.888 0.574 C26 8ZV 18 8ZV C27 C19 C 0 1 N N N -132.814 -19.968 158.682 -5.319 -4.376 0.768 C27 8ZV 19 8ZV C29 C20 C 0 1 N N N -132.292 -21.726 160.259 -4.498 -5.956 2.371 C29 8ZV 20 8ZV C30 C21 C 0 1 Y N N -130.784 -23.449 156.467 -3.344 -0.018 0.530 C30 8ZV 21 8ZV C33 C22 C 0 1 N N N -128.301 -24.344 152.446 5.970 -0.543 0.346 C33 8ZV 22 8ZV C34 C23 C 0 1 Y N N -129.105 -23.079 152.315 6.889 0.446 1.015 C34 8ZV 23 8ZV C35 C24 C 0 1 Y N N -130.478 -23.149 152.140 8.228 0.487 0.672 C35 8ZV 24 8ZV C36 C25 C 0 1 Y N N -131.225 -21.989 152.012 9.070 1.398 1.282 C36 8ZV 25 8ZV C37 C26 C 0 1 Y N N -130.600 -20.755 152.057 8.574 2.268 2.235 C37 8ZV 26 8ZV C38 C27 C 0 1 Y N N -129.230 -20.681 152.229 7.235 2.227 2.577 C38 8ZV 27 8ZV C39 C28 C 0 1 Y N N -128.481 -21.838 152.357 6.393 1.316 1.968 C39 8ZV 28 8ZV N03 N1 N 0 1 N N N -126.604 -26.170 151.304 4.282 -0.974 -1.775 N03 8ZV 29 8ZV N13 N2 N 0 1 N N N -128.528 -26.242 155.823 -1.016 1.627 0.625 N13 8ZV 30 8ZV O01 O1 O 0 1 N N N -126.810 -23.744 150.184 4.365 1.255 -0.801 O01 8ZV 31 8ZV O10 O2 O 0 1 N N N -127.383 -27.456 153.522 1.598 0.685 -0.228 O10 8ZV 32 8ZV O18 O3 O 0 1 N N N -127.360 -21.347 155.481 -7.037 1.746 -0.085 O18 8ZV 33 8ZV O21 O4 O 0 1 N N N -124.777 -19.132 156.055 -9.382 2.302 -1.651 O21 8ZV 34 8ZV O25 O5 O 0 1 N N N -131.857 -21.350 157.044 -4.398 -2.145 0.636 O25 8ZV 35 8ZV O28 O6 O 0 1 N N N -132.227 -20.329 159.939 -4.811 -4.592 2.086 O28 8ZV 36 8ZV O31 O7 O 0 1 N N N -130.785 -26.152 155.838 -2.302 3.406 0.287 O31 8ZV 37 8ZV O32 O8 O 0 1 N N N -127.562 -29.458 152.516 3.361 -0.179 0.786 O32 8ZV 38 8ZV O40 O9 O 0 1 N N N -128.775 -25.593 149.907 6.262 0.394 -2.135 O40 8ZV 39 8ZV S02 S1 S 0 1 N N N -127.673 -24.915 150.818 5.260 0.206 -1.146 S02 8ZV 40 8ZV H1 H1 H 0 1 N N N -127.204 -29.171 154.745 2.298 2.186 1.040 H1 8ZV 41 8ZV H2 H2 H 0 1 N N N -126.336 -27.715 155.340 1.257 0.965 1.811 H2 8ZV 42 8ZV H3 H3 H 0 1 N N N -127.626 -23.864 155.340 -4.760 3.027 0.046 H3 8ZV 43 8ZV H4 H4 H 0 1 N N N -129.381 -28.066 155.211 0.104 3.175 1.491 H4 8ZV 44 8ZV H5 H5 H 0 1 N N N -128.373 -28.151 156.696 0.308 2.988 -0.267 H5 8ZV 45 8ZV H6 H6 H 0 1 N N N -125.316 -26.049 153.001 5.863 -1.754 -2.921 H6 8ZV 46 8ZV H7 H7 H 0 1 N N N -125.103 -24.734 151.795 4.278 -1.739 -3.733 H7 8ZV 47 8ZV H8 H8 H 0 1 N N N -123.238 -26.451 151.788 4.821 -4.042 -3.099 H8 8ZV 48 8ZV H9 H9 H 0 1 N N N -124.074 -26.270 150.208 5.124 -3.540 -1.418 H9 8ZV 49 8ZV H10 H10 H 0 1 N N N -124.625 -28.455 152.294 2.459 -3.289 -2.884 H10 8ZV 50 8ZV H11 H11 H 0 1 N N N -123.711 -28.668 150.762 2.859 -4.538 -1.680 H11 8ZV 51 8ZV H12 H12 H 0 1 N N N -126.065 -29.423 150.516 1.600 -2.690 -0.625 H12 8ZV 52 8ZV H13 H13 H 0 1 N N N -125.719 -28.009 149.463 3.262 -2.758 0.013 H13 8ZV 53 8ZV H14 H14 H 0 1 N N N -127.876 -27.639 150.477 2.217 -0.874 -2.152 H14 8ZV 54 8ZV H15 H15 H 0 1 N N N -127.111 -19.293 155.816 -8.251 0.343 0.825 H15 8ZV 55 8ZV H16 H16 H 0 1 N N N -127.162 -20.313 157.294 -8.048 0.156 -0.933 H16 8ZV 56 8ZV H17 H17 H 0 1 N N N -125.049 -21.053 155.292 -10.310 1.046 -0.298 H17 8ZV 57 8ZV H18 H18 H 0 1 N N N -124.941 -20.940 157.081 -9.512 2.475 0.404 H18 8ZV 58 8ZV H19 H19 H 0 1 N N N -123.606 -17.686 156.976 -11.419 2.475 -1.945 H19 8ZV 59 8ZV H20 H20 H 0 1 N N N -124.575 -18.720 158.080 -10.622 3.904 -1.243 H20 8ZV 60 8ZV H21 H21 H 0 1 N N N -123.116 -19.388 157.273 -10.405 3.521 -2.968 H21 8ZV 61 8ZV H22 H22 H 0 1 N N N -129.656 -20.261 156.388 -6.615 -0.815 0.237 H22 8ZV 62 8ZV H23 H23 H 0 1 N N N -130.710 -20.009 158.181 -6.088 -2.735 -0.398 H23 8ZV 63 8ZV H24 H24 H 0 1 N N N -131.759 -19.256 156.932 -6.291 -2.547 1.361 H24 8ZV 64 8ZV H25 H25 H 0 1 N N N -133.210 -18.942 158.721 -6.235 -4.951 0.633 H25 8ZV 65 8ZV H26 H26 H 0 1 N N N -133.625 -20.664 158.421 -4.578 -4.695 0.035 H26 8ZV 66 8ZV H27 H27 H 0 1 N N N -131.818 -21.901 161.236 -4.118 -6.036 3.390 H27 8ZV 67 8ZV H28 H28 H 0 1 N N N -133.344 -22.044 160.299 -5.397 -6.564 2.270 H28 8ZV 68 8ZV H29 H29 H 0 1 N N N -131.763 -22.304 159.487 -3.740 -6.309 1.672 H29 8ZV 69 8ZV H30 H30 H 0 1 N N N -131.663 -24.025 156.714 -2.381 -0.480 0.691 H30 8ZV 70 8ZV H31 H31 H 0 1 N N N -128.938 -25.129 152.878 6.533 -1.435 0.072 H31 8ZV 71 8ZV H32 H32 H 0 1 N N N -127.446 -24.157 153.113 5.168 -0.816 1.032 H32 8ZV 72 8ZV H33 H33 H 0 1 N N N -130.967 -24.111 152.103 8.616 -0.193 -0.072 H33 8ZV 73 8ZV H34 H34 H 0 1 N N N -132.295 -22.048 151.877 10.116 1.429 1.015 H34 8ZV 74 8ZV H35 H35 H 0 1 N N N -131.182 -19.851 151.958 9.232 2.979 2.712 H35 8ZV 75 8ZV H36 H36 H 0 1 N N N -128.743 -19.718 152.264 6.847 2.907 3.321 H36 8ZV 76 8ZV H37 H37 H 0 1 N N N -127.411 -21.776 152.490 5.346 1.287 2.233 H37 8ZV 77 8ZV H38 H38 H 0 1 N N N -127.675 -25.721 155.863 -0.950 0.666 0.735 H38 8ZV 78 # 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 8ZV O40 S02 DOUB N N 1 8ZV O01 S02 DOUB N N 2 8ZV C07 C08 SING N N 3 8ZV C07 C06 SING N N 4 8ZV S02 N03 SING N N 5 8ZV S02 C33 SING N N 6 8ZV C08 N03 SING N N 7 8ZV C08 C09 SING N N 8 8ZV C05 C06 SING N N 9 8ZV C05 C04 SING N N 10 8ZV N03 C04 SING N N 11 8ZV C36 C37 DOUB Y N 12 8ZV C36 C35 SING Y N 13 8ZV C37 C38 SING Y N 14 8ZV C35 C34 DOUB Y N 15 8ZV C38 C39 DOUB Y N 16 8ZV C34 C39 SING Y N 17 8ZV C34 C33 SING N N 18 8ZV C09 O32 DOUB N N 19 8ZV C09 O10 SING N N 20 8ZV O10 C11 SING N N 21 8ZV C11 C12 SING N N 22 8ZV O18 C17 SING N N 23 8ZV O18 C19 SING N N 24 8ZV C16 C17 DOUB Y N 25 8ZV C16 C15 SING Y N 26 8ZV C12 N13 SING N N 27 8ZV N13 C14 SING N N 28 8ZV C17 C23 SING Y N 29 8ZV O31 C14 DOUB N N 30 8ZV C14 C15 SING N N 31 8ZV C15 C30 DOUB Y N 32 8ZV O21 C20 SING N N 33 8ZV O21 C22 SING N N 34 8ZV C20 C19 SING N N 35 8ZV C23 C24 DOUB Y N 36 8ZV C30 C24 SING Y N 37 8ZV C24 O25 SING N N 38 8ZV O25 C26 SING N N 39 8ZV C26 C27 SING N N 40 8ZV C27 O28 SING N N 41 8ZV O28 C29 SING N N 42 8ZV C11 H1 SING N N 43 8ZV C11 H2 SING N N 44 8ZV C16 H3 SING N N 45 8ZV C12 H4 SING N N 46 8ZV C12 H5 SING N N 47 8ZV C04 H6 SING N N 48 8ZV C04 H7 SING N N 49 8ZV C05 H8 SING N N 50 8ZV C05 H9 SING N N 51 8ZV C06 H10 SING N N 52 8ZV C06 H11 SING N N 53 8ZV C07 H12 SING N N 54 8ZV C07 H13 SING N N 55 8ZV C08 H14 SING N N 56 8ZV C19 H15 SING N N 57 8ZV C19 H16 SING N N 58 8ZV C20 H17 SING N N 59 8ZV C20 H18 SING N N 60 8ZV C22 H19 SING N N 61 8ZV C22 H20 SING N N 62 8ZV C22 H21 SING N N 63 8ZV C23 H22 SING N N 64 8ZV C26 H23 SING N N 65 8ZV C26 H24 SING N N 66 8ZV C27 H25 SING N N 67 8ZV C27 H26 SING N N 68 8ZV C29 H27 SING N N 69 8ZV C29 H28 SING N N 70 8ZV C29 H29 SING N N 71 8ZV C30 H30 SING N N 72 8ZV C33 H31 SING N N 73 8ZV C33 H32 SING N N 74 8ZV C35 H33 SING N N 75 8ZV C36 H34 SING N N 76 8ZV C37 H35 SING N N 77 8ZV C38 H36 SING N N 78 8ZV C39 H37 SING N N 79 8ZV N13 H38 SING N N 80 # 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 8ZV SMILES ACDLabs 12.01 "C(CNC(c1cc(cc(OCCOC)c1)OCCOC)=O)OC(C2CCCCN2S(Cc3ccccc3)(=O)=O)=O" 8ZV InChI InChI 1.03 "InChI=1S/C28H38N2O9S/c1-35-14-16-37-24-18-23(19-25(20-24)38-17-15-36-2)27(31)29-11-13-39-28(32)26-10-6-7-12-30(26)40(33,34)21-22-8-4-3-5-9-22/h3-5,8-9,18-20,26H,6-7,10-17,21H2,1-2H3,(H,29,31)/t26-/m0/s1" 8ZV InChIKey InChI 1.03 SJJQRFSCVQPRPK-SANMLTNESA-N 8ZV SMILES_CANONICAL CACTVS 3.385 "COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3" 8ZV SMILES CACTVS 3.385 "COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3" 8ZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3" 8ZV SMILES "OpenEye OEToolkits" 2.0.6 "COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3" # 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 8ZV "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate" 8ZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[3,5-bis(2-methoxyethoxy)phenyl]carbonylamino]ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8ZV "Create component" 2017-03-23 RCSB 8ZV "Initial release" 2018-03-14 RCSB #