data_7LX # _chem_comp.id 7LX _chem_comp.name "(2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 352.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LX _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 5PB0 _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 7LX C4 C1 C 0 1 Y N N 5.415 37.292 27.271 -1.909 0.779 0.876 C4 7LX 1 7LX C6 C2 C 0 1 N N N 7.495 38.108 24.609 0.014 -1.633 1.671 C6 7LX 2 7LX C7 C3 C 0 1 Y N N 3.909 35.806 25.435 -3.622 -0.550 -0.848 C7 7LX 3 7LX C8 C4 C 0 1 Y N N 4.092 36.985 27.546 -3.201 1.240 0.699 C8 7LX 4 7LX C15 C5 C 0 1 Y N N 8.525 35.527 27.954 3.050 1.219 0.201 C15 7LX 5 7LX C17 C6 C 0 1 N N N 3.557 34.642 23.304 -3.940 -2.348 -2.371 C17 7LX 6 7LX C20 C7 C 0 1 N N N 0.346 35.090 28.478 -7.168 2.545 0.082 C20 7LX 7 7LX C21 C8 C 0 1 Y N N 9.055 34.668 28.936 4.398 1.051 -0.140 C21 7LX 8 7LX C22 C9 C 0 1 Y N N 9.804 33.521 28.547 4.861 -0.224 -0.561 C22 7LX 9 7LX C24 C10 C 0 1 Y N N 9.445 34.011 31.213 6.616 1.867 -0.431 C24 7LX 10 7LX C26 C11 C 0 1 Y N N 8.885 34.903 30.335 5.323 2.110 -0.083 C26 7LX 11 7LX C1 C12 C 0 1 Y N N 5.986 36.849 26.082 -1.473 -0.342 0.195 C1 7LX 12 7LX C2 C13 C 0 1 N N R 7.428 37.236 25.828 -0.065 -0.840 0.392 C2 7LX 13 7LX C3 C14 C 0 1 Y N N 5.236 36.111 25.167 -2.327 -1.007 -0.666 C3 7LX 14 7LX N5 N1 N 0 1 N N N 8.239 36.050 25.579 0.851 0.301 0.467 N5 7LX 15 7LX C9 C15 C 0 1 Y N N 8.738 35.234 26.614 2.194 0.140 0.128 C9 7LX 16 7LX O10 O1 O 0 1 N N N 8.014 37.657 23.469 0.758 -1.280 2.555 O10 7LX 17 7LX O11 O2 O 0 1 N N N 7.118 39.247 24.661 -0.743 -2.729 1.829 O11 7LX 18 7LX C12 C16 C 0 1 Y N N 3.340 36.238 26.641 -4.062 0.576 -0.158 C12 7LX 19 7LX O13 O3 O 0 1 N N N 3.091 35.063 24.603 -4.461 -1.200 -1.698 O13 7LX 20 7LX C14 C17 C 0 1 Y N N 9.488 34.102 26.247 2.660 -1.115 -0.283 C14 7LX 21 7LX O16 O4 O 0 1 N N N 2.033 35.907 26.892 -5.333 1.028 -0.333 O16 7LX 22 7LX C18 C18 C 0 1 Y N N 10.022 33.273 27.178 3.961 -1.300 -0.631 C18 7LX 23 7LX C19 C19 C 0 1 N N N 1.559 36.004 28.262 -5.716 2.189 0.407 C19 7LX 24 7LX N23 N2 N 0 1 Y N N 10.164 32.946 30.806 7.022 0.666 -0.821 N23 7LX 25 7LX C25 C20 C 0 1 Y N N 10.354 32.670 29.535 6.216 -0.367 -0.899 C25 7LX 26 7LX H1 H1 H 0 1 N N N 5.998 37.870 27.973 -1.238 1.298 1.544 H1 7LX 27 7LX H2 H2 H 0 1 N N N 3.641 37.326 28.466 -3.538 2.119 1.229 H2 7LX 28 7LX H3 H3 H 0 1 N N N 7.960 36.402 28.240 2.686 2.184 0.523 H3 7LX 29 7LX H4 H4 H 0 1 N N N 2.767 34.067 22.799 -3.634 -3.093 -1.636 H4 7LX 30 7LX H5 H5 H 0 1 N N N 3.809 35.527 22.701 -4.710 -2.771 -3.017 H5 7LX 31 7LX H6 H6 H 0 1 N N N 4.451 34.012 23.422 -3.080 -2.057 -2.974 H6 7LX 32 7LX H7 H7 H 0 1 N N N 0.002 35.177 29.519 -7.262 2.747 -0.985 H7 7LX 33 7LX H8 H8 H 0 1 N N N -0.465 35.390 27.798 -7.816 1.711 0.353 H8 7LX 34 7LX H9 H9 H 0 1 N N N 0.631 34.048 28.272 -7.460 3.431 0.646 H9 7LX 35 7LX H10 H10 H 0 1 N N N 9.304 34.168 32.272 7.332 2.675 -0.390 H10 7LX 36 7LX H11 H11 H 0 1 N N N 8.331 35.759 30.691 5.013 3.095 0.232 H11 7LX 37 7LX H12 H12 H 0 1 N N N 7.817 37.786 26.697 0.216 -1.477 -0.447 H12 7LX 38 7LX H13 H13 H 0 1 N N N 5.690 35.775 24.246 -1.982 -1.881 -1.199 H13 7LX 39 7LX H14 H14 H 0 1 N N N 7.684 35.453 25.000 0.523 1.168 0.752 H14 7LX 40 7LX H15 H15 H 0 1 N N N 7.262 39.667 23.821 -0.659 -3.205 2.667 H15 7LX 41 7LX H16 H16 H 0 1 N N N 9.642 33.888 25.200 1.972 -1.947 -0.334 H16 7LX 42 7LX H17 H17 H 0 1 N N N 10.614 32.424 26.870 4.305 -2.274 -0.947 H17 7LX 43 7LX H18 H18 H 0 1 N N N 2.366 35.702 28.946 -5.068 3.023 0.136 H18 7LX 44 7LX H19 H19 H 0 1 N N N 1.270 37.044 28.472 -5.621 1.987 1.474 H19 7LX 45 7LX H20 H20 H 0 1 N N N 10.926 31.800 29.247 6.594 -1.326 -1.222 H20 7LX 46 # # 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 7LX C17 O13 SING N N 1 7LX O10 C6 DOUB N N 2 7LX O13 C7 SING N N 3 7LX C6 O11 SING N N 4 7LX C6 C2 SING N N 5 7LX C3 C7 DOUB Y N 6 7LX C3 C1 SING Y N 7 7LX C7 C12 SING Y N 8 7LX N5 C2 SING N N 9 7LX N5 C9 SING N N 10 7LX C2 C1 SING N N 11 7LX C1 C4 DOUB Y N 12 7LX C14 C9 DOUB Y N 13 7LX C14 C18 SING Y N 14 7LX C9 C15 SING Y N 15 7LX C12 O16 SING N N 16 7LX C12 C8 DOUB Y N 17 7LX O16 C19 SING N N 18 7LX C18 C22 DOUB Y N 19 7LX C4 C8 SING Y N 20 7LX C15 C21 DOUB Y N 21 7LX C19 C20 SING N N 22 7LX C22 C21 SING Y N 23 7LX C22 C25 SING Y N 24 7LX C21 C26 SING Y N 25 7LX C25 N23 DOUB Y N 26 7LX C26 C24 DOUB Y N 27 7LX N23 C24 SING Y N 28 7LX C4 H1 SING N N 29 7LX C8 H2 SING N N 30 7LX C15 H3 SING N N 31 7LX C17 H4 SING N N 32 7LX C17 H5 SING N N 33 7LX C17 H6 SING N N 34 7LX C20 H7 SING N N 35 7LX C20 H8 SING N N 36 7LX C20 H9 SING N N 37 7LX C24 H10 SING N N 38 7LX C26 H11 SING N N 39 7LX C2 H12 SING N N 40 7LX C3 H13 SING N N 41 7LX N5 H14 SING N N 42 7LX O11 H15 SING N N 43 7LX C14 H16 SING N N 44 7LX C18 H17 SING N N 45 7LX C19 H18 SING N N 46 7LX C19 H19 SING N N 47 7LX C25 H20 SING N N 48 # # 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 7LX InChI InChI 1.03 "InChI=1S/C20H20N2O4/c1-3-26-17-7-5-14(11-18(17)25-2)19(20(23)24)22-16-6-4-15-12-21-9-8-13(15)10-16/h4-12,19,22H,3H2,1-2H3,(H,23,24)/t19-/m1/s1" 7LX InChIKey InChI 1.03 IHYCOARTGIZNKD-LJQANCHMSA-N 7LX SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1OC)[C@@H](Nc2ccc3cnccc3c2)C(O)=O" 7LX SMILES CACTVS 3.385 "CCOc1ccc(cc1OC)[CH](Nc2ccc3cnccc3c2)C(O)=O" 7LX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1OC)[C@H](C(=O)O)Nc2ccc3cnccc3c2" 7LX SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1OC)C(C(=O)O)Nc2ccc3cnccc3c2" # _pdbx_chem_comp_identifier.comp_id 7LX _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 "(2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic 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 7LX "Create component" 2016-12-13 RCSB 7LX "Initial release" 2017-06-21 RCSB 7LX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7LX _pdbx_chem_comp_synonyms.name "2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##