data_J6K # _chem_comp.id J6K _chem_comp.name "(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-07 _chem_comp.pdbx_modified_date 2019-04-19 _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 508.589 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J6K _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 6QMJ _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 J6K C1 C1 C 0 1 N N N 13.666 65.733 22.937 5.390 0.516 -2.248 C1 J6K 1 J6K C3 C2 C 0 1 Y N N 13.899 63.980 24.560 4.405 -0.842 -0.563 C3 J6K 2 J6K C5 C3 C 0 1 Y N N 15.828 63.750 26.020 2.706 0.150 0.821 C5 J6K 3 J6K C6 C4 C 0 1 Y N N 15.281 62.563 26.505 2.550 -1.017 1.512 C6 J6K 4 J6K C7 C5 C 0 1 Y N N 14.044 62.088 26.016 3.324 -2.132 1.178 C7 J6K 5 J6K C11 C6 C 0 1 N N N 11.144 62.307 23.914 5.888 -3.688 -0.884 C11 J6K 6 J6K C12 C7 C 0 1 Y N N 13.375 62.780 25.071 4.259 -2.042 0.132 C12 J6K 7 J6K C13 C8 C 0 1 N N S 17.166 64.223 26.576 1.868 1.349 1.186 C13 J6K 8 J6K C14 C9 C 0 1 N N N 17.769 65.401 25.826 2.782 2.547 1.450 C14 J6K 9 J6K C15 C10 C 0 1 N N N 18.048 65.114 24.356 1.955 3.711 1.933 C15 J6K 10 J6K O17 O1 O 0 1 N N N 18.613 64.047 24.010 2.549 4.878 2.230 O17 J6K 11 J6K C19 C11 C 0 1 Y N N 18.105 64.031 28.899 1.435 2.138 -1.150 C19 J6K 12 J6K C21 C12 C 0 1 Y N N 16.974 64.886 30.848 -0.786 2.258 -2.035 C21 J6K 13 J6K C22 C13 C 0 1 N N N 16.970 65.084 32.342 -1.723 2.581 -3.171 C22 J6K 14 J6K C23 C14 C 0 1 Y N N 15.925 65.336 30.035 -1.289 1.785 -0.837 C23 J6K 15 J6K C24 C15 C 0 1 N N N 14.733 66.045 30.638 -2.774 1.593 -0.667 C24 J6K 16 J6K C26 C16 C 0 1 N N N 13.204 64.126 30.342 -3.458 0.079 -2.585 C26 J6K 17 J6K C31 C17 C 0 1 Y N N 10.485 65.908 31.155 -5.762 -2.050 -0.289 C31 J6K 18 J6K C35 C18 C 0 1 Y N N 11.812 67.894 31.387 -5.411 -0.415 1.424 C35 J6K 19 J6K C36 C19 C 0 1 Y N N 15.994 65.119 28.661 -0.431 1.500 0.208 C36 J6K 20 J6K O2 O2 O 0 1 N N N 13.132 64.591 23.607 5.301 -0.744 -1.580 O2 J6K 21 J6K C4 C20 C 0 1 Y N N 15.121 64.451 25.042 3.628 0.246 -0.213 C4 J6K 22 J6K N8 N1 N 0 1 Y N N 13.336 60.971 26.343 3.420 -3.395 1.642 N8 J6K 23 J6K N9 N2 N 0 1 Y N N 12.232 60.948 25.619 4.312 -4.029 0.965 N9 J6K 24 J6K N10 N3 N 0 1 Y N N 12.245 62.056 24.833 4.843 -3.283 0.059 N10 J6K 25 J6K O16 O3 O 0 1 N N N 17.680 65.996 23.563 0.759 3.594 2.054 O16 J6K 26 J6K C18 C21 C 0 1 Y N N 17.075 64.469 28.077 0.932 1.671 0.050 C18 J6K 27 J6K C20 C22 C 0 1 Y N N 18.055 64.236 30.265 0.576 2.434 -2.191 C20 J6K 28 J6K N25 N4 N 0 1 N N N 13.797 65.100 31.264 -3.155 0.268 -1.165 N25 J6K 29 J6K S27 S1 S 0 1 N N N 12.857 65.619 32.478 -3.242 -1.014 -0.121 S27 J6K 30 J6K O28 O4 O 0 1 N N N 12.234 64.477 33.068 -2.939 -2.174 -0.884 O28 J6K 31 J6K O29 O5 O 0 1 N N N 13.645 66.509 33.276 -2.516 -0.637 1.041 O29 J6K 32 J6K C30 C23 C 0 1 Y N N 11.629 66.542 31.611 -4.926 -1.171 0.374 C30 J6K 33 J6K C32 C24 C 0 1 Y N N 9.523 66.625 30.476 -7.084 -2.169 0.096 C32 J6K 34 J6K C33 C25 C 0 1 Y N N 9.704 67.982 30.251 -7.571 -1.408 1.143 C33 J6K 35 J6K C34 C26 C 0 1 Y N N 10.849 68.616 30.707 -6.734 -0.529 1.805 C34 J6K 36 J6K H40 H1 H 0 1 N N N 12.933 66.106 22.206 4.422 0.764 -2.685 H40 J6K 37 J6K H38 H2 H 0 1 N N N 13.883 66.521 23.673 5.673 1.288 -1.532 H38 J6K 38 J6K H39 H3 H 0 1 N N N 14.593 65.452 22.416 6.140 0.458 -3.036 H39 J6K 39 J6K H42 H4 H 0 1 N N N 15.808 62.001 27.262 1.830 -1.079 2.314 H42 J6K 40 J6K H43 H5 H 0 1 N N N 10.404 61.498 23.998 6.867 -3.488 -0.449 H43 J6K 41 J6K H44 H6 H 0 1 N N N 10.668 63.266 24.165 5.794 -4.753 -1.095 H44 J6K 42 J6K H45 H7 H 0 1 N N N 11.528 62.347 22.884 5.780 -3.123 -1.810 H45 J6K 43 J6K H37 H8 H 0 1 N N N 17.866 63.385 26.445 1.289 1.128 2.083 H37 J6K 44 J6K H47 H9 H 0 1 N N N 18.717 65.674 26.313 3.517 2.283 2.210 H47 J6K 45 J6K H46 H10 H 0 1 N N N 17.069 66.247 25.888 3.294 2.823 0.529 H46 J6K 46 J6K H1 H11 H 0 1 N N N 18.708 64.030 23.065 1.977 5.596 2.536 H1 J6K 47 J6K H48 H12 H 0 1 N N N 18.955 63.524 28.466 2.499 2.276 -1.272 H48 J6K 48 J6K H50 H13 H 0 1 N N N 16.486 64.222 32.825 -1.952 3.646 -3.161 H50 J6K 49 J6K H51 H14 H 0 1 N N N 18.005 65.173 32.703 -1.250 2.319 -4.117 H51 J6K 50 J6K H52 H15 H 0 1 N N N 16.416 66.002 32.589 -2.644 2.010 -3.055 H52 J6K 51 J6K H53 H16 H 0 1 N N N 15.088 66.753 31.401 -3.032 1.672 0.389 H53 J6K 52 J6K H54 H17 H 0 1 N N N 14.206 66.595 29.844 -3.307 2.359 -1.230 H54 J6K 53 J6K H56 H18 H 0 1 N N N 12.521 63.465 30.896 -2.534 -0.104 -3.133 H56 J6K 54 J6K H57 H19 H 0 1 N N N 12.644 64.657 29.558 -4.126 -0.775 -2.703 H57 J6K 55 J6K H55 H20 H 0 1 N N N 14.002 63.526 29.880 -3.941 0.974 -2.976 H55 J6K 56 J6K H58 H21 H 0 1 N N N 10.347 64.852 31.331 -5.383 -2.641 -1.110 H58 J6K 57 J6K H62 H22 H 0 1 N N N 12.706 68.385 31.743 -4.757 0.272 1.942 H62 J6K 58 J6K H63 H23 H 0 1 N N N 15.186 65.465 28.033 -0.824 1.139 1.147 H63 J6K 59 J6K H41 H24 H 0 1 N N N 15.526 65.373 24.652 3.738 1.177 -0.749 H41 J6K 60 J6K H49 H25 H 0 1 N N N 18.866 63.887 30.887 0.969 2.804 -3.127 H49 J6K 61 J6K H59 H26 H 0 1 N N N 8.631 66.132 30.120 -7.738 -2.856 -0.421 H59 J6K 62 J6K H60 H27 H 0 1 N N N 8.951 68.545 29.720 -8.604 -1.500 1.443 H60 J6K 63 J6K H61 H28 H 0 1 N N N 10.989 69.672 30.531 -7.115 0.066 2.623 H61 J6K 64 # # 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 J6K C1 O2 SING N N 1 J6K O16 C15 DOUB N N 2 J6K O2 C3 SING N N 3 J6K C11 N10 SING N N 4 J6K O17 C15 SING N N 5 J6K C15 C14 SING N N 6 J6K C3 C4 DOUB Y N 7 J6K C3 C12 SING Y N 8 J6K N10 C12 SING Y N 9 J6K N10 N9 SING Y N 10 J6K C4 C5 SING Y N 11 J6K C12 C7 DOUB Y N 12 J6K N9 N8 DOUB Y N 13 J6K C14 C13 SING N N 14 J6K C7 N8 SING Y N 15 J6K C7 C6 SING Y N 16 J6K C5 C6 DOUB Y N 17 J6K C5 C13 SING N N 18 J6K C13 C18 SING N N 19 J6K C18 C36 DOUB Y N 20 J6K C18 C19 SING Y N 21 J6K C36 C23 SING Y N 22 J6K C19 C20 DOUB Y N 23 J6K C23 C24 SING N N 24 J6K C23 C21 DOUB Y N 25 J6K C33 C32 DOUB Y N 26 J6K C33 C34 SING Y N 27 J6K C20 C21 SING Y N 28 J6K C26 N25 SING N N 29 J6K C32 C31 SING Y N 30 J6K C24 N25 SING N N 31 J6K C34 C35 DOUB Y N 32 J6K C21 C22 SING N N 33 J6K C31 C30 DOUB Y N 34 J6K N25 S27 SING N N 35 J6K C35 C30 SING Y N 36 J6K C30 S27 SING N N 37 J6K S27 O28 DOUB N N 38 J6K S27 O29 DOUB N N 39 J6K C1 H40 SING N N 40 J6K C1 H38 SING N N 41 J6K C1 H39 SING N N 42 J6K C6 H42 SING N N 43 J6K C11 H43 SING N N 44 J6K C11 H44 SING N N 45 J6K C11 H45 SING N N 46 J6K C13 H37 SING N N 47 J6K C14 H47 SING N N 48 J6K C14 H46 SING N N 49 J6K O17 H1 SING N N 50 J6K C19 H48 SING N N 51 J6K C22 H50 SING N N 52 J6K C22 H51 SING N N 53 J6K C22 H52 SING N N 54 J6K C24 H53 SING N N 55 J6K C24 H54 SING N N 56 J6K C26 H56 SING N N 57 J6K C26 H57 SING N N 58 J6K C26 H55 SING N N 59 J6K C31 H58 SING N N 60 J6K C35 H62 SING N N 61 J6K C36 H63 SING N N 62 J6K C4 H41 SING N N 63 J6K C20 H49 SING N N 64 J6K C32 H59 SING N N 65 J6K C33 H60 SING N N 66 J6K C34 H61 SING N N 67 # # 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 J6K InChI InChI 1.03 "InChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)/t22-/m0/s1" J6K InChIKey InChI 1.03 VVWDXVKKAYFKNL-QFIPXVFZSA-N J6K SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN(C)[S](=O)(=O)c4ccccc4)c3" J6K SMILES CACTVS 3.385 "COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN(C)[S](=O)(=O)c4ccccc4)c3" J6K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1CN(C)S(=O)(=O)c2ccccc2)[C@H](CC(=O)O)c3cc4c(c(c3)OC)n(nn4)C" J6K SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1CN(C)S(=O)(=O)c2ccccc2)C(CC(=O)O)c3cc4c(c(c3)OC)n(nn4)C" # _pdbx_chem_comp_identifier.comp_id J6K _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 "(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]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 J6K "Create component" 2019-02-07 RCSB J6K "Initial release" 2019-04-24 RCSB ##