data_NPX # _chem_comp.id NPX _chem_comp.name "(2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-Naproxen" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-04 _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 230.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPX _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 2VDB _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 NPX C1 C1 C 0 1 Y N N 15.312 -5.298 28.011 -3.398 -0.235 -0.054 C1 NPX 1 NPX O2 O2 O 0 1 N N N 16.079 -6.434 27.907 -4.687 -0.659 -0.119 O2 NPX 2 NPX C2 C2 C 0 1 Y N N 15.594 -4.172 27.235 -3.111 1.126 -0.202 C2 NPX 3 NPX C3 C3 C 0 1 Y N N 14.810 -3.027 27.347 -1.831 1.581 -0.141 C3 NPX 4 NPX C4 C4 C 0 1 Y N N 13.729 -2.989 28.233 -0.778 0.674 0.073 C4 NPX 5 NPX C5 C5 C 0 1 Y N N 13.425 -4.188 29.060 -1.066 -0.705 0.224 C5 NPX 6 NPX C6 C6 C 0 1 Y N N 14.240 -5.305 28.918 -2.399 -1.142 0.162 C6 NPX 7 NPX C7 C7 C 0 1 Y N N 12.921 -1.861 28.370 0.556 1.111 0.141 C7 NPX 8 NPX C8 C8 C 0 1 Y N N 11.849 -1.856 29.275 1.551 0.206 0.350 C8 NPX 9 NPX C9 C9 C 0 1 N N R 10.994 -0.626 29.355 2.981 0.678 0.422 C9 NPX 10 NPX C10 C10 C 0 1 N N N 9.520 -1.028 29.283 3.568 0.317 1.788 C10 NPX 11 NPX C13 C13 C 0 1 Y N N 12.348 -4.154 29.947 -0.012 -1.610 0.439 C13 NPX 12 NPX C11 C11 C 0 1 Y N N 11.566 -2.996 30.043 1.268 -1.151 0.498 C11 NPX 13 NPX C12 C12 C 0 1 N N N 17.007 -6.625 26.851 -5.687 0.336 -0.340 C12 NPX 14 NPX O O O 0 1 N N N 11.469 1.472 30.312 5.094 0.281 -0.791 O NPX 15 NPX OXT OXT O 0 1 N N N 11.079 -0.177 31.699 3.253 -0.769 -1.418 OXT NPX 16 NPX C15 C15 C 0 1 N N N 11.200 0.274 30.544 3.786 0.010 -0.663 C15 NPX 17 NPX H2 H2 H 0 1 N N N 16.424 -4.189 26.545 -3.917 1.825 -0.368 H2 NPX 18 NPX H6 H6 H 0 1 N N N 14.047 -6.187 29.511 -2.634 -2.190 0.280 H6 NPX 19 NPX H121 H121 H 0 0 N N N 17.504 -7.599 26.971 -6.669 -0.135 -0.371 H121 NPX 20 NPX H122 H122 H 0 0 N N N 16.476 -6.600 25.888 -5.660 1.066 0.469 H122 NPX 21 NPX H123 H123 H 0 0 N N N 17.760 -5.824 26.876 -5.496 0.839 -1.289 H123 NPX 22 NPX H3 H3 H 0 1 N N N 15.039 -2.161 26.744 -1.624 2.635 -0.258 H3 NPX 23 NPX H7 H7 H 0 1 N N N 13.122 -0.983 27.774 0.791 2.159 0.027 H7 NPX 24 NPX H13 H13 H 0 1 N N N 12.119 -5.016 30.556 -0.216 -2.664 0.555 H13 NPX 25 NPX H9 H9 H 0 1 N N N 11.315 -0.021 28.494 3.014 1.758 0.286 H9 NPX 26 NPX H11 H11 H 0 1 N N N 10.727 -2.980 30.723 2.076 -1.848 0.663 H11 NPX 27 NPX H101 H101 H 0 0 N N N 8.891 -0.128 29.341 4.602 0.658 1.840 H101 NPX 28 NPX H102 H102 H 0 0 N N N 9.328 -1.548 28.333 2.986 0.800 2.573 H102 NPX 29 NPX H103 H103 H 0 0 N N N 9.281 -1.697 30.123 3.535 -0.764 1.924 H103 NPX 30 NPX H H H 0 1 N N N 11.558 1.942 31.133 5.568 -0.172 -1.502 H NPX 31 # # 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 NPX C1 O2 SING N N 1 NPX C1 C2 SING Y N 2 NPX C1 C6 DOUB Y N 3 NPX O2 C12 SING N N 4 NPX C2 C3 DOUB Y N 5 NPX C3 C4 SING Y N 6 NPX C4 C5 DOUB Y N 7 NPX C4 C7 SING Y N 8 NPX C5 C6 SING Y N 9 NPX C5 C13 SING Y N 10 NPX C7 C8 DOUB Y N 11 NPX C8 C9 SING N N 12 NPX C8 C11 SING Y N 13 NPX C9 C10 SING N N 14 NPX C9 C15 SING N N 15 NPX C13 C11 DOUB Y N 16 NPX O C15 SING N N 17 NPX OXT C15 DOUB N N 18 NPX C2 H2 SING N N 19 NPX C6 H6 SING N N 20 NPX C12 H121 SING N N 21 NPX C12 H122 SING N N 22 NPX C12 H123 SING N N 23 NPX C3 H3 SING N N 24 NPX C7 H7 SING N N 25 NPX C13 H13 SING N N 26 NPX C9 H9 SING N N 27 NPX C11 H11 SING N N 28 NPX C10 H101 SING N N 29 NPX C10 H102 SING N N 30 NPX C10 H103 SING N N 31 NPX O H SING N N 32 # # 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 NPX SMILES ACDLabs 12.01 "O=C(O)C(c1ccc2c(c1)ccc(OC)c2)C" NPX InChI InChI 1.03 "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1" NPX InChIKey InChI 1.03 CMWTZPSULFXXJA-SECBINFHSA-N NPX SMILES_CANONICAL CACTVS 3.370 "COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O" NPX SMILES CACTVS 3.370 "COc1ccc2cc(ccc2c1)[CH](C)C(O)=O" NPX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@H](c1ccc2cc(ccc2c1)OC)C(=O)O" NPX SMILES "OpenEye OEToolkits" 1.7.2 "CC(c1ccc2cc(ccc2c1)OC)C(=O)O" # # 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 NPX "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid" NPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-(6-methoxynaphthalen-2-yl)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 NPX "Create component" 2007-10-04 EBI NPX "Modify aromatic_flag" 2011-06-04 RCSB NPX "Modify descriptor" 2011-06-04 RCSB NPX "Modify synonyms" 2011-11-03 RCSB NPX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NPX _pdbx_chem_comp_synonyms.name "(R)-Naproxen" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##