data_LL7 # _chem_comp.id LL7 _chem_comp.name "(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-01 _chem_comp.pdbx_modified_date 2020-02-07 _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 519.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LL7 _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 6O49 _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 LL7 C02 C1 C 0 1 N N N -77.274 -40.697 146.110 2.635 1.669 -0.361 C02 LL7 1 LL7 C03 C2 C 0 1 N N S -76.946 -39.785 144.935 3.890 2.421 -0.001 C03 LL7 2 LL7 C04 C3 C 0 1 N N N -75.657 -40.262 144.224 4.477 3.073 -1.256 C04 LL7 3 LL7 C05 C4 C 0 1 N N N -74.392 -39.890 145.028 5.822 3.716 -0.911 C05 LL7 4 LL7 C06 C5 C 0 1 N N N -74.303 -38.366 145.176 6.795 2.639 -0.426 C06 LL7 5 LL7 C07 C6 C 0 1 N N N -75.523 -37.839 145.949 6.234 1.982 0.839 C07 LL7 6 LL7 C10 C7 C 0 1 N N N -78.724 -36.619 146.166 4.788 -0.943 -0.715 C10 LL7 7 LL7 C11 C8 C 0 1 Y N N -79.700 -35.535 145.827 4.455 -2.405 -0.568 C11 LL7 8 LL7 C12 C9 C 0 1 Y N N -79.281 -34.217 145.727 3.177 -2.853 -0.843 C12 LL7 9 LL7 C13 C10 C 0 1 Y N N -80.191 -33.214 145.423 2.871 -4.195 -0.707 C13 LL7 10 LL7 C14 C11 C 0 1 Y N N -81.523 -33.531 145.214 3.843 -5.087 -0.296 C14 LL7 11 LL7 C15 C12 C 0 1 Y N N -81.948 -34.848 145.312 5.121 -4.638 -0.021 C15 LL7 12 LL7 C16 C13 C 0 1 Y N N -81.039 -35.848 145.617 5.429 -3.298 -0.162 C16 LL7 13 LL7 C20 C14 C 0 1 N N N -77.589 -40.942 148.505 0.221 1.356 -0.245 C20 LL7 14 LL7 C21 C15 C 0 1 N N N -78.103 -40.094 149.694 -0.985 2.033 0.410 C21 LL7 15 LL7 C22 C16 C 0 1 N N N -79.491 -39.535 149.431 -2.240 1.282 0.049 C22 LL7 16 LL7 C24 C17 C 0 1 Y N N -80.646 -37.327 149.441 -4.583 0.934 0.283 C24 LL7 17 LL7 C25 C18 C 0 1 Y N N -81.944 -37.778 149.239 -4.495 -0.450 0.224 C25 LL7 18 LL7 C26 C19 C 0 1 Y N N -82.971 -36.871 149.098 -5.633 -1.209 -0.001 C26 LL7 19 LL7 C28 C20 C 0 1 N N N -84.617 -38.643 148.848 -4.250 -3.140 0.119 C28 LL7 20 LL7 C29 C21 C 0 1 Y N N -82.729 -35.506 149.150 -6.863 -0.583 -0.166 C29 LL7 21 LL7 C31 C22 C 0 1 N N N -84.487 -34.261 150.224 -8.717 -1.750 0.764 C31 LL7 22 LL7 C32 C23 C 0 1 Y N N -81.438 -35.069 149.348 -6.951 0.803 -0.105 C32 LL7 23 LL7 C34 C24 C 0 1 N N N -79.747 -33.340 149.227 -8.170 2.843 -0.193 C34 LL7 24 LL7 C35 C25 C 0 1 Y N N -80.401 -35.971 149.494 -5.812 1.559 0.119 C35 LL7 25 LL7 N08 N1 N 0 1 N N N -76.793 -38.392 145.364 4.880 1.488 0.555 N08 LL7 26 LL7 N19 N2 N 0 1 N N N -77.291 -40.127 147.319 1.441 2.087 0.106 N19 LL7 27 LL7 N23 N3 N 0 1 N N N -79.544 -38.188 149.596 -3.433 1.699 0.516 N23 LL7 28 LL7 O01 O1 O 0 1 N N N -77.486 -41.897 145.956 2.698 0.692 -1.076 O01 LL7 29 LL7 O17 O2 O 0 1 N N N -78.919 -38.028 143.780 3.084 -0.049 1.133 O17 LL7 30 LL7 O18 O3 O 0 1 N N N -77.078 -36.059 144.035 5.410 -0.508 1.843 O18 LL7 31 LL7 O27 O4 O 0 1 N N N -84.267 -37.246 148.894 -5.546 -2.565 -0.059 O27 LL7 32 LL7 O30 O5 O 0 1 N N N -83.755 -34.583 149.008 -7.982 -1.327 -0.386 O30 LL7 33 LL7 O33 O6 O 0 1 N N N -81.140 -33.727 149.410 -8.154 1.416 -0.267 O33 LL7 34 LL7 O36 O7 O 0 1 N N N -80.417 -40.255 149.095 -2.177 0.301 -0.662 O36 LL7 35 LL7 S09 S1 S 0 1 N N N -77.875 -37.254 144.658 4.477 -0.090 0.855 S09 LL7 36 LL7 H1 H1 H 0 1 N N N -77.773 -39.846 144.212 3.657 3.189 0.737 H1 LL7 37 LL7 H2 H2 H 0 1 N N N -75.697 -41.355 144.108 4.623 2.314 -2.025 H2 LL7 38 LL7 H3 H3 H 0 1 N N N -75.601 -39.790 143.232 3.792 3.837 -1.624 H3 LL7 39 LL7 H4 H4 H 0 1 N N N -74.444 -40.352 146.025 6.231 4.202 -1.797 H4 LL7 40 LL7 H5 H5 H 0 1 N N N -73.501 -40.259 144.499 5.679 4.457 -0.124 H5 LL7 41 LL7 H6 H6 H 0 1 N N N -73.385 -38.106 145.724 6.920 1.885 -1.203 H6 LL7 42 LL7 H7 H7 H 0 1 N N N -74.277 -37.904 144.178 7.760 3.094 -0.202 H7 LL7 43 LL7 H8 H8 H 0 1 N N N -75.445 -38.146 147.002 6.873 1.149 1.133 H8 LL7 44 LL7 H9 H9 H 0 1 N N N -75.544 -36.741 145.888 6.197 2.715 1.645 H9 LL7 45 LL7 H10 H10 H 0 1 N N N -79.263 -37.447 146.649 5.839 -0.835 -0.985 H10 LL7 46 LL7 H11 H11 H 0 1 N N N -77.970 -36.218 146.859 4.166 -0.505 -1.496 H11 LL7 47 LL7 H12 H12 H 0 1 N N N -78.242 -33.970 145.886 2.417 -2.156 -1.165 H12 LL7 48 LL7 H13 H13 H 0 1 N N N -79.861 -32.188 145.350 1.872 -4.545 -0.923 H13 LL7 49 LL7 H14 H14 H 0 1 N N N -82.232 -32.752 144.974 3.603 -6.134 -0.185 H14 LL7 50 LL7 H15 H15 H 0 1 N N N -82.987 -35.094 145.151 5.881 -5.336 0.301 H15 LL7 51 LL7 H16 H16 H 0 1 N N N -81.371 -36.873 145.692 6.427 -2.948 0.053 H16 LL7 52 LL7 H17 H17 H 0 1 N N N -78.359 -41.681 148.240 0.298 0.329 0.111 H17 LL7 53 LL7 H18 H18 H 0 1 N N N -76.671 -41.463 148.814 0.095 1.358 -1.328 H18 LL7 54 LL7 H19 H19 H 0 1 N N N -78.139 -40.727 150.593 -0.859 2.032 1.492 H19 LL7 55 LL7 H20 H20 H 0 1 N N N -77.408 -39.258 149.861 -1.062 3.061 0.054 H20 LL7 56 LL7 H21 H21 H 0 1 N N N -82.148 -38.838 149.193 -3.539 -0.936 0.352 H21 LL7 57 LL7 H22 H22 H 0 1 N N N -85.699 -38.745 148.676 -3.862 -2.864 1.099 H22 LL7 58 LL7 H23 H23 H 0 1 N N N -84.068 -39.132 148.029 -4.322 -4.225 0.049 H23 LL7 59 LL7 H24 H24 H 0 1 N N N -84.351 -39.119 149.803 -3.579 -2.769 -0.655 H24 LL7 60 LL7 H25 H25 H 0 1 N N N -85.272 -33.525 149.996 -9.583 -2.333 0.448 H25 LL7 61 LL7 H26 H26 H 0 1 N N N -84.948 -35.175 150.627 -8.078 -2.363 1.399 H26 LL7 62 LL7 H27 H27 H 0 1 N N N -83.795 -33.840 150.968 -9.053 -0.875 1.322 H27 LL7 63 LL7 H28 H28 H 0 1 N N N -79.657 -32.246 149.301 -9.188 3.203 -0.339 H28 LL7 64 LL7 H29 H29 H 0 1 N N N -79.130 -33.812 150.006 -7.808 3.160 0.785 H29 LL7 65 LL7 H30 H30 H 0 1 N N N -79.402 -33.670 148.236 -7.525 3.254 -0.970 H30 LL7 66 LL7 H31 H31 H 0 1 N N N -79.394 -35.612 149.650 -5.880 2.636 0.170 H31 LL7 67 LL7 H32 H32 H 0 1 N N N -77.102 -39.150 147.416 1.391 2.871 0.674 H32 LL7 68 LL7 H33 H33 H 0 1 N N N -78.686 -37.750 149.863 -3.496 2.530 1.013 H33 LL7 69 # # 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 LL7 O17 S09 DOUB N N 1 LL7 O18 S09 DOUB N N 2 LL7 C04 C03 SING N N 3 LL7 C04 C05 SING N N 4 LL7 S09 N08 SING N N 5 LL7 S09 C10 SING N N 6 LL7 C03 N08 SING N N 7 LL7 C03 C02 SING N N 8 LL7 C05 C06 SING N N 9 LL7 C06 C07 SING N N 10 LL7 C14 C15 DOUB Y N 11 LL7 C14 C13 SING Y N 12 LL7 C15 C16 SING Y N 13 LL7 N08 C07 SING N N 14 LL7 C13 C12 DOUB Y N 15 LL7 C16 C11 DOUB Y N 16 LL7 C12 C11 SING Y N 17 LL7 C11 C10 SING N N 18 LL7 O01 C02 DOUB N N 19 LL7 C02 N19 SING N N 20 LL7 N19 C20 SING N N 21 LL7 C20 C21 SING N N 22 LL7 C28 O27 SING N N 23 LL7 O27 C26 SING N N 24 LL7 O30 C29 SING N N 25 LL7 O30 C31 SING N N 26 LL7 O36 C22 DOUB N N 27 LL7 C26 C29 DOUB Y N 28 LL7 C26 C25 SING Y N 29 LL7 C29 C32 SING Y N 30 LL7 C34 O33 SING N N 31 LL7 C25 C24 DOUB Y N 32 LL7 C32 O33 SING N N 33 LL7 C32 C35 DOUB Y N 34 LL7 C22 N23 SING N N 35 LL7 C22 C21 SING N N 36 LL7 C24 C35 SING Y N 37 LL7 C24 N23 SING N N 38 LL7 C03 H1 SING N N 39 LL7 C04 H2 SING N N 40 LL7 C04 H3 SING N N 41 LL7 C05 H4 SING N N 42 LL7 C05 H5 SING N N 43 LL7 C06 H6 SING N N 44 LL7 C06 H7 SING N N 45 LL7 C07 H8 SING N N 46 LL7 C07 H9 SING N N 47 LL7 C10 H10 SING N N 48 LL7 C10 H11 SING N N 49 LL7 C12 H12 SING N N 50 LL7 C13 H13 SING N N 51 LL7 C14 H14 SING N N 52 LL7 C15 H15 SING N N 53 LL7 C16 H16 SING N N 54 LL7 C20 H17 SING N N 55 LL7 C20 H18 SING N N 56 LL7 C21 H19 SING N N 57 LL7 C21 H20 SING N N 58 LL7 C25 H21 SING N N 59 LL7 C28 H22 SING N N 60 LL7 C28 H23 SING N N 61 LL7 C28 H24 SING N N 62 LL7 C31 H25 SING N N 63 LL7 C31 H26 SING N N 64 LL7 C31 H27 SING N N 65 LL7 C34 H28 SING N N 66 LL7 C34 H29 SING N N 67 LL7 C34 H30 SING N N 68 LL7 C35 H31 SING N N 69 LL7 N19 H32 SING N N 70 LL7 N23 H33 SING N N 71 # # 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 LL7 InChI InChI 1.03 "InChI=1S/C25H33N3O7S/c1-33-21-15-19(16-22(34-2)24(21)35-3)27-23(29)12-13-26-25(30)20-11-7-8-14-28(20)36(31,32)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,7-8,11-14,17H2,1-3H3,(H,26,30)(H,27,29)/t20-/m0/s1" LL7 InChIKey InChI 1.03 WNVXSKRDYHCOMK-FQEVSTJZSA-N LL7 SMILES_CANONICAL CACTVS 3.385 "COc1cc(NC(=O)CCNC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC" LL7 SMILES CACTVS 3.385 "COc1cc(NC(=O)CCNC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC" LL7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3" LL7 SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3" # _pdbx_chem_comp_identifier.comp_id LL7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-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 LL7 "Create component" 2019-03-01 RCSB LL7 "Initial release" 2020-02-12 RCSB ##