data_H1H # _chem_comp.id H1H _chem_comp.name "5-methoxy-2-[[(1~{S})-1-(2-methoxyphenyl)ethyl]carbamoylamino]-4-(4-methylpentoxy)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-02 _chem_comp.pdbx_modified_date 2019-06-21 _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 444.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1H _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 6I2X _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 H1H C1 C1 C 0 1 Y N N 114.632 157.307 87.169 -3.118 -0.579 -0.014 C1 H1H 1 H1H C2 C2 C 0 1 Y N N 115.972 157.570 87.428 -3.866 -1.754 0.079 C2 H1H 2 H1H C3 C3 C 0 1 Y N N 116.302 158.462 88.448 -3.240 -2.981 0.016 C3 H1H 3 H1H C11 C4 C 0 1 N N N 114.300 155.658 82.463 -3.780 5.540 0.002 C11 H1H 4 H1H C12 C5 C 0 1 N N N 113.632 154.274 82.266 -2.887 6.783 0.019 C12 H1H 5 H1H C13 C6 C 0 1 N N N 114.373 156.396 81.103 -4.710 5.597 -1.211 C13 H1H 6 H1H C15 C7 C 0 1 N N N 118.221 156.572 87.212 -5.920 -2.928 0.322 C15 H1H 7 H1H C17 C8 C 0 1 N N N 111.680 159.833 89.326 1.069 -1.010 0.209 C17 H1H 8 H1H C20 C9 C 0 1 N N S 109.490 160.778 89.872 3.264 -0.129 0.791 C20 H1H 9 H1H C21 C10 C 0 1 Y N N 109.231 162.177 89.265 4.555 0.005 0.025 C21 H1H 10 H1H C22 C11 C 0 1 N N N 108.574 160.583 91.104 3.565 -0.579 2.222 C22 H1H 11 H1H C23 C12 C 0 1 Y N N 110.020 163.325 89.468 5.266 1.196 0.067 C23 H1H 12 H1H C24 C13 C 0 1 Y N N 109.649 164.526 88.856 6.454 1.317 -0.639 C24 H1H 13 H1H C25 C14 C 0 1 Y N N 108.511 164.602 88.053 6.927 0.252 -1.381 C25 H1H 14 H1H C26 C15 C 0 1 Y N N 107.724 163.470 87.855 6.217 -0.933 -1.421 C26 H1H 15 H1H C27 C16 C 0 1 Y N N 108.089 162.272 88.462 5.035 -1.058 -0.713 C27 H1H 16 H1H C29 C17 C 0 1 N N N 111.361 164.213 91.346 5.583 3.438 0.793 C29 H1H 17 H1H C30 C18 C 0 1 N N N 115.794 160.032 90.298 -1.179 -4.356 -0.211 C30 H1H 18 H1H C10 C19 C 0 1 N N N 113.521 156.524 83.489 -2.907 4.287 -0.082 C10 H1H 19 H1H C4 C20 C 0 1 Y N N 115.318 159.090 89.216 -1.851 -3.049 -0.143 C4 H1H 20 H1H C5 C21 C 0 1 Y N N 113.964 158.842 88.947 -1.102 -1.865 -0.236 C5 H1H 21 H1H C6 C22 C 0 1 Y N N 113.654 157.929 87.938 -1.742 -0.638 -0.171 C6 H1H 22 H1H C8 C23 C 0 1 N N N 112.903 156.092 85.937 -2.916 1.788 -0.058 C8 H1H 23 H1H C9 C24 C 0 1 N N N 112.690 155.659 84.468 -3.789 3.042 0.027 C9 H1H 24 H1H N16 N1 N 0 1 N N N 112.926 159.442 89.721 0.282 -1.924 -0.394 N16 H1H 25 H1H N19 N2 N 0 1 N N N 110.856 160.386 90.246 2.410 -1.122 0.136 N19 H1H 26 H1H O14 O1 O 0 1 N N N 116.949 156.938 86.658 -5.216 -1.688 0.234 O14 H1H 27 H1H O18 O2 O 0 1 N N N 111.247 159.683 88.197 0.568 -0.085 0.818 O18 H1H 28 H1H O28 O3 O 0 1 N N N 111.165 163.286 90.270 4.799 2.243 0.797 O28 H1H 29 H1H O31 O4 O 0 1 N N N 116.725 160.784 90.058 0.015 -4.414 -0.434 O31 H1H 30 H1H O32 O5 O 0 1 N N N 115.220 160.029 91.505 -1.886 -5.489 -0.027 O32 H1H 31 H1H O7 O6 O 0 1 N N N 114.283 156.421 86.149 -3.741 0.626 0.044 O7 H1H 32 H1H H1 H1 H 0 1 N N N 117.342 158.672 88.649 -3.821 -3.889 0.089 H1 H1H 33 H1H H2 H2 H 0 1 N N N 115.323 155.505 82.837 -4.374 5.508 0.915 H2 H1H 34 H1H H3 H3 H 0 1 N N N 113.580 153.750 83.232 -2.292 6.815 -0.894 H3 H1H 35 H1H H4 H4 H 0 1 N N N 112.616 154.411 81.869 -3.509 7.676 0.079 H4 H1H 36 H1H H5 H5 H 0 1 N N N 114.226 153.678 81.557 -2.224 6.743 0.883 H5 H1H 37 H1H H6 H6 H 0 1 N N N 114.847 157.379 81.243 -4.115 5.629 -2.124 H6 H1H 38 H1H H7 H7 H 0 1 N N N 114.967 155.800 80.394 -5.346 4.711 -1.223 H7 H1H 39 H1H H8 H8 H 0 1 N N N 113.357 156.533 80.705 -5.332 6.490 -1.151 H8 H1H 40 H1H H9 H9 H 0 1 N N N 118.834 156.090 86.437 -5.555 -3.493 1.180 H9 H1H 41 H1H H10 H10 H 0 1 N N N 118.735 157.473 87.577 -6.986 -2.733 0.444 H10 H1H 42 H1H H11 H11 H 0 1 N N N 118.069 155.872 88.047 -5.758 -3.504 -0.588 H11 H1H 43 H1H H12 H12 H 0 1 N N N 109.145 160.053 89.120 2.753 0.833 0.812 H12 H1H 44 H1H H13 H13 H 0 1 N N N 108.753 159.590 91.541 4.201 0.160 2.709 H13 H1H 45 H1H H14 H14 H 0 1 N N N 108.796 161.358 91.852 2.631 -0.676 2.776 H14 H1H 46 H1H H15 H15 H 0 1 N N N 107.521 160.663 90.795 4.076 -1.541 2.201 H15 H1H 47 H1H H16 H16 H 0 1 N N N 110.253 165.409 89.007 7.009 2.243 -0.609 H16 H1H 48 H1H H17 H17 H 0 1 N N N 108.241 165.537 87.585 7.852 0.345 -1.931 H17 H1H 49 H1H H18 H18 H 0 1 N N N 106.840 163.521 87.237 6.587 -1.765 -2.002 H18 H1H 50 H1H H19 H19 H 0 1 N N N 107.477 161.395 88.310 4.482 -1.985 -0.746 H19 H1H 51 H1H H20 H20 H 0 1 N N N 112.321 164.004 91.841 5.098 4.192 1.413 H20 H1H 52 H1H H21 H21 H 0 1 N N N 111.369 165.239 90.949 6.575 3.223 1.191 H21 H1H 53 H1H H22 H22 H 0 1 N N N 110.543 164.108 92.074 5.673 3.810 -0.227 H22 H1H 54 H1H H23 H23 H 0 1 N N N 114.241 157.122 84.067 -2.378 4.275 -1.036 H23 H1H 55 H1H H24 H24 H 0 1 N N N 112.841 157.195 82.943 -2.183 4.292 0.733 H24 H1H 56 H1H H25 H25 H 0 1 N N N 112.617 157.697 87.747 -1.168 0.274 -0.243 H25 H1H 57 H1H H26 H26 H 0 1 N N N 112.280 156.972 86.153 -2.388 1.777 -1.012 H26 H1H 58 H1H H27 H27 H 0 1 N N N 112.617 155.267 86.606 -2.193 1.793 0.758 H27 H1H 59 H1H H28 H28 H 0 1 N N N 111.624 155.762 84.217 -4.317 3.053 0.980 H28 H1H 60 H1H H29 H29 H 0 1 N N N 112.993 154.607 84.359 -4.512 3.037 -0.789 H29 H1H 61 H1H H30 H30 H 0 1 N N N 113.141 159.597 90.685 0.679 -2.623 -0.937 H30 H1H 62 H1H H31 H31 H 0 1 N N N 111.177 160.528 91.182 2.809 -1.861 -0.350 H31 H1H 63 H1H H32 H32 H 0 1 N N N 115.650 160.667 92.062 -1.401 -6.323 -0.082 H32 H1H 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 H1H C13 C11 SING N N 1 H1H C12 C11 SING N N 2 H1H C11 C10 SING N N 3 H1H C10 C9 SING N N 4 H1H C9 C8 SING N N 5 H1H C8 O7 SING N N 6 H1H O7 C1 SING N N 7 H1H O14 C15 SING N N 8 H1H O14 C2 SING N N 9 H1H C1 C2 DOUB Y N 10 H1H C1 C6 SING Y N 11 H1H C2 C3 SING Y N 12 H1H C26 C25 DOUB Y N 13 H1H C26 C27 SING Y N 14 H1H C6 C5 DOUB Y N 15 H1H C25 C24 SING Y N 16 H1H O18 C17 DOUB N N 17 H1H C3 C4 DOUB Y N 18 H1H C27 C21 DOUB Y N 19 H1H C24 C23 DOUB Y N 20 H1H C5 C4 SING Y N 21 H1H C5 N16 SING N N 22 H1H C4 C30 SING N N 23 H1H C21 C23 SING Y N 24 H1H C21 C20 SING N N 25 H1H C17 N16 SING N N 26 H1H C17 N19 SING N N 27 H1H C23 O28 SING N N 28 H1H C20 N19 SING N N 29 H1H C20 C22 SING N N 30 H1H O31 C30 DOUB N N 31 H1H O28 C29 SING N N 32 H1H C30 O32 SING N N 33 H1H C3 H1 SING N N 34 H1H C11 H2 SING N N 35 H1H C12 H3 SING N N 36 H1H C12 H4 SING N N 37 H1H C12 H5 SING N N 38 H1H C13 H6 SING N N 39 H1H C13 H7 SING N N 40 H1H C13 H8 SING N N 41 H1H C15 H9 SING N N 42 H1H C15 H10 SING N N 43 H1H C15 H11 SING N N 44 H1H C20 H12 SING N N 45 H1H C22 H13 SING N N 46 H1H C22 H14 SING N N 47 H1H C22 H15 SING N N 48 H1H C24 H16 SING N N 49 H1H C25 H17 SING N N 50 H1H C26 H18 SING N N 51 H1H C27 H19 SING N N 52 H1H C29 H20 SING N N 53 H1H C29 H21 SING N N 54 H1H C29 H22 SING N N 55 H1H C10 H23 SING N N 56 H1H C10 H24 SING N N 57 H1H C6 H25 SING N N 58 H1H C8 H26 SING N N 59 H1H C8 H27 SING N N 60 H1H C9 H28 SING N N 61 H1H C9 H29 SING N N 62 H1H N16 H30 SING N N 63 H1H N19 H31 SING N N 64 H1H O32 H32 SING N N 65 # # 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 H1H InChI InChI 1.03 "InChI=1S/C24H32N2O6/c1-15(2)9-8-12-32-22-14-19(18(23(27)28)13-21(22)31-5)26-24(29)25-16(3)17-10-6-7-11-20(17)30-4/h6-7,10-11,13-16H,8-9,12H2,1-5H3,(H,27,28)(H2,25,26,29)/t16-/m0/s1" H1H InChIKey InChI 1.03 UFAFCKVYKJIJTR-INIZCTEOSA-N H1H SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1[C@H](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O)=O" H1H SMILES CACTVS 3.385 "COc1ccccc1[CH](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O)=O" H1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccccc1OC)NC(=O)Nc2cc(c(cc2C(=O)O)OC)OCCCC(C)C" H1H SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CCCOc1cc(c(cc1OC)C(=O)O)NC(=O)NC(C)c2ccccc2OC" # _pdbx_chem_comp_identifier.comp_id H1H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "5-methoxy-2-[[(1~{S})-1-(2-methoxyphenyl)ethyl]carbamoylamino]-4-(4-methylpentoxy)benzoic 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 H1H "Create component" 2018-11-02 EBI H1H "Initial release" 2019-06-26 RCSB ##