data_L6I # _chem_comp.id L6I _chem_comp.name "(3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-17 _chem_comp.pdbx_modified_date 2016-04-08 _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 550.626 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L6I _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 5FNU _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 L6I C1 C1 C 0 1 N N N 13.452 65.458 23.170 6.174 -1.545 1.457 C1 L6I 1 L6I O2 O2 O 0 1 N N N 12.960 64.238 23.723 6.224 -0.186 1.017 O2 L6I 2 L6I C3 C3 C 0 1 Y N N 13.726 63.597 24.662 5.171 0.265 0.285 C3 L6I 3 L6I C4 C4 C 0 1 Y N N 14.952 64.046 25.147 4.111 -0.575 0.000 C4 L6I 4 L6I C5 C5 C 0 1 Y N N 15.671 63.329 26.108 3.033 -0.120 -0.747 C5 L6I 5 L6I C6 C6 C 0 1 Y N N 15.127 62.130 26.582 2.999 1.163 -1.214 C6 L6I 6 L6I C7 C7 C 0 1 Y N N 13.878 61.668 26.091 4.058 2.032 -0.939 C7 L6I 7 L6I N8 N8 N 0 1 Y N N 13.149 60.552 26.387 4.333 3.318 -1.238 N8 L6I 8 L6I N9 N9 N 0 1 Y N N 12.039 60.550 25.669 5.470 3.638 -0.729 N9 L6I 9 L6I N10 N10 N 0 1 Y N N 12.054 61.674 24.904 6.003 2.652 -0.094 N10 L6I 10 L6I C11 C11 C 0 1 N N N 10.952 61.958 23.994 7.292 2.674 0.603 C11 L6I 11 L6I C12 C12 C 0 1 Y N N 13.189 62.393 25.145 5.150 1.579 -0.178 C12 L6I 12 L6I C13 C13 C 0 1 N N S 17.014 63.809 26.648 1.888 -1.052 -1.046 C13 L6I 13 L6I C14 C14 C 0 1 N N N 17.628 64.993 25.891 2.429 -2.343 -1.665 C14 L6I 14 L6I C15 C15 C 0 1 N N N 17.915 64.738 24.416 1.278 -3.224 -2.077 C15 L6I 15 L6I O16 O16 O 0 1 N N N 17.579 65.632 23.607 0.141 -2.857 -1.895 O16 L6I 16 L6I O17 O17 O 0 1 N N N 18.464 63.664 24.088 1.515 -4.416 -2.647 O17 L6I 17 L6I C18 C18 C 0 1 Y N N 16.951 64.126 28.134 1.156 -1.376 0.231 C18 L6I 18 L6I C19 C19 C 0 1 Y N N 17.978 63.746 28.987 1.772 -2.140 1.206 C19 L6I 19 L6I C20 C20 C 0 1 Y N N 17.917 64.036 30.340 1.101 -2.437 2.377 C20 L6I 20 L6I C21 C21 C 0 1 Y N N 16.824 64.717 30.877 -0.185 -1.970 2.575 C21 L6I 21 L6I C22 C22 C 0 1 N N N 16.788 65.018 32.354 -0.916 -2.294 3.852 C22 L6I 22 L6I C23 C23 C 0 1 Y N N 15.781 65.107 30.028 -0.800 -1.206 1.601 C23 L6I 23 L6I C24 C24 C 0 1 N N N 14.570 65.847 30.548 -2.202 -0.696 1.816 C24 L6I 24 L6I N25 N25 N 0 1 N N N 13.678 64.992 31.360 -2.576 0.188 0.710 N25 L6I 25 L6I C26 C26 C 0 1 N N N 13.104 63.803 30.676 -2.192 1.597 0.726 C26 L6I 26 L6I C27 C27 C 0 1 N N R 11.936 64.138 29.749 -3.384 2.540 0.758 C27 L6I 27 L6I C28 C28 C 0 1 N N N 11.512 62.931 28.915 -2.880 3.977 0.909 C28 L6I 28 L6I O29 O29 O 0 1 N N N 10.796 64.574 30.507 -4.162 2.440 -0.439 O29 L6I 29 L6I C30 C30 C 0 1 Y N N 10.685 65.934 30.783 -5.240 1.612 -0.378 C30 L6I 30 L6I C31 C31 C 0 1 Y N N 9.699 66.653 30.120 -6.522 2.145 -0.322 C31 L6I 31 L6I C32 C32 C 0 1 Y N N 9.555 68.007 30.366 -7.611 1.303 -0.205 C32 L6I 32 L6I C33 C33 C 0 1 Y N N 10.387 68.645 31.267 -7.438 -0.067 -0.139 C33 L6I 33 L6I C34 C34 C 0 1 Y N N 11.373 67.934 31.932 -6.162 -0.606 -0.215 C34 L6I 34 L6I C35 C35 C 0 1 Y N N 11.525 66.570 31.691 -5.087 0.235 -0.357 C35 L6I 35 L6I S36 S36 S 0 1 N N N 12.779 65.657 32.535 -3.439 -0.402 -0.589 S36 L6I 36 L6I O37 O37 O 0 1 N N N 12.150 64.598 33.260 -2.915 0.227 -1.750 O37 L6I 37 L6I O38 O38 O 0 1 N N N 13.606 66.577 33.257 -3.514 -1.812 -0.425 O38 L6I 38 L6I C39 C39 C 0 1 Y N N 15.866 64.804 28.673 -0.128 -0.905 0.431 C39 L6I 39 L6I H13 H13 H 0 1 N N N 17.715 62.969 26.535 1.202 -0.573 -1.746 H13 L6I 40 L6I H27 H27 H 0 1 N N N 12.254 64.939 29.065 -4.012 2.292 1.614 H27 L6I 41 L6I H1 H1 H 0 1 N N N 14.415 65.273 22.672 5.296 -1.691 2.086 H1 L6I 42 L6I H1A H1A H 0 1 N N N 13.591 66.195 23.974 6.114 -2.205 0.592 H1A L6I 43 L6I H1B H1B H 0 1 N N N 12.729 65.847 22.437 7.073 -1.775 2.029 H1B L6I 44 L6I H4 H4 H 0 1 N N N 15.358 64.973 24.771 4.122 -1.593 0.361 H4 L6I 45 L6I H6 H6 H 0 1 N N N 15.660 61.554 27.324 2.155 1.505 -1.794 H6 L6I 46 L6I H11 H11 H 0 1 N N N 11.333 62.017 22.964 7.140 2.981 1.638 H11 L6I 47 L6I H11A H11A H 0 0 N N N 10.203 61.155 24.062 7.734 1.678 0.580 H11A L6I 48 L6I H11B H11B H 0 0 N N N 10.488 62.917 24.269 7.960 3.379 0.109 H11B L6I 49 L6I H14 H14 H 0 1 N N N 16.931 65.841 25.961 3.032 -2.101 -2.540 H14 L6I 50 L6I H14A H14A H 0 0 N N N 18.576 65.257 26.382 3.043 -2.867 -0.933 H14A L6I 51 L6I H19 H19 H 0 1 N N N 18.834 63.219 28.592 2.777 -2.504 1.051 H19 L6I 52 L6I H20 H20 H 0 1 N N N 18.726 63.731 30.988 1.582 -3.034 3.138 H20 L6I 53 L6I H22 H22 H 0 1 N N N 17.258 65.995 32.541 -0.793 -1.474 4.559 H22 L6I 54 L6I H22A H22A H 0 0 N N N 15.743 65.041 32.698 -1.976 -2.433 3.638 H22A L6I 55 L6I H22B H22B H 0 0 N N N 17.337 64.237 32.901 -0.510 -3.210 4.281 H22B L6I 56 L6I H24 H24 H 0 1 N N N 14.000 66.234 29.690 -2.892 -1.539 1.858 H24 L6I 57 L6I H24A H24A H 0 0 N N N 14.912 66.687 31.170 -2.247 -0.143 2.755 H24A L6I 58 L6I H26 H26 H 0 1 N N N 13.897 63.328 30.080 -1.577 1.782 1.606 H26 L6I 59 L6I H26A H26A H 0 0 N N N 12.749 63.098 31.442 -1.601 1.809 -0.165 H26A L6I 60 L6I H28 H28 H 0 1 N N N 11.200 62.115 29.583 -2.237 4.227 0.065 H28 L6I 61 L6I H28A H28A H 0 0 N N N 10.672 63.212 28.263 -3.730 4.660 0.933 H28A L6I 62 L6I H28B H28B H 0 0 N N N 12.359 62.596 28.298 -2.314 4.069 1.836 H28B L6I 63 L6I H31 H31 H 0 1 N N N 9.047 66.157 29.415 -6.667 3.214 -0.370 H31 L6I 64 L6I H32 H32 H 0 1 N N N 8.789 68.568 29.852 -8.607 1.719 -0.165 H32 L6I 65 L6I H33 H33 H 0 1 N N N 10.268 69.702 31.453 -8.294 -0.716 -0.028 H33 L6I 66 L6I H34 H34 H 0 1 N N N 12.022 68.435 32.635 -6.016 -1.674 -0.162 H34 L6I 67 L6I H39 H39 H 0 1 N N N 15.062 65.106 28.019 -0.607 -0.305 -0.329 H39 L6I 68 L6I HO17 HO17 H 0 0 N N N 18.580 63.642 23.145 0.745 -4.945 -2.894 HO17 L6I 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 L6I H1B C1 SING N N 1 L6I H1A C1 SING N N 2 L6I C1 O2 SING N N 3 L6I C1 H1 SING N N 4 L6I O2 C3 SING N N 5 L6I C3 C12 DOUB Y N 6 L6I C3 C4 SING Y N 7 L6I H4 C4 SING N N 8 L6I C4 C5 DOUB Y N 9 L6I C5 C6 SING Y N 10 L6I C5 C13 SING N N 11 L6I C7 C6 DOUB Y N 12 L6I C6 H6 SING N N 13 L6I C12 C7 SING Y N 14 L6I C7 N8 SING Y N 15 L6I N9 N8 DOUB Y N 16 L6I N10 N9 SING Y N 17 L6I C11 N10 SING N N 18 L6I N10 C12 SING Y N 19 L6I H11A C11 SING N N 20 L6I H11B C11 SING N N 21 L6I C11 H11 SING N N 22 L6I C14 C13 SING N N 23 L6I H13 C13 SING N N 24 L6I C13 C18 SING N N 25 L6I C15 C14 SING N N 26 L6I C14 H14 SING N N 27 L6I C14 H14A SING N N 28 L6I O16 C15 DOUB N N 29 L6I O17 C15 SING N N 30 L6I O17 HO17 SING N N 31 L6I C18 C39 DOUB Y N 32 L6I C18 C19 SING Y N 33 L6I H19 C19 SING N N 34 L6I C19 C20 DOUB Y N 35 L6I C20 C21 SING Y N 36 L6I C20 H20 SING N N 37 L6I C23 C21 DOUB Y N 38 L6I C21 C22 SING N N 39 L6I C22 H22 SING N N 40 L6I C22 H22A SING N N 41 L6I C22 H22B SING N N 42 L6I C39 C23 SING Y N 43 L6I C23 C24 SING N N 44 L6I H24A C24 SING N N 45 L6I C24 H24 SING N N 46 L6I C24 N25 SING N N 47 L6I C26 N25 SING N N 48 L6I N25 S36 SING N N 49 L6I C27 C26 SING N N 50 L6I H26 C26 SING N N 51 L6I C26 H26A SING N N 52 L6I C28 C27 SING N N 53 L6I H27 C27 SING N N 54 L6I C27 O29 SING N N 55 L6I H28A C28 SING N N 56 L6I H28B C28 SING N N 57 L6I C28 H28 SING N N 58 L6I O29 C30 SING N N 59 L6I C31 C30 DOUB Y N 60 L6I C30 C35 SING Y N 61 L6I H31 C31 SING N N 62 L6I C31 C32 SING Y N 63 L6I H32 C32 SING N N 64 L6I C32 C33 DOUB Y N 65 L6I C33 H33 SING N N 66 L6I C33 C34 SING Y N 67 L6I C35 C34 DOUB Y N 68 L6I C34 H34 SING N N 69 L6I C35 S36 SING N N 70 L6I S36 O38 DOUB N N 71 L6I S36 O37 DOUB N N 72 L6I H39 C39 SING N N 73 # 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 L6I InChI InChI 1.03 "InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1" L6I InChIKey InChI 1.03 ZDNGJXBUEQNFBQ-GCJKJVERSA-N L6I SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5[S]4(=O)=O)c3" L6I SMILES CACTVS 3.385 "COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4C[CH](C)Oc5ccccc5[S]4(=O)=O)c3" L6I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1CN2C[C@H](Oc3ccccc3S2(=O)=O)C)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C" L6I SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1CN2CC(Oc3ccccc3S2(=O)=O)C)C(CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C" # 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 L6I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic 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 L6I "Create component" 2015-11-17 EBI L6I "Initial release" 2016-04-13 RCSB #