data_5B9 # _chem_comp.id 5B9 _chem_comp.name "2-(naphthalen-1-ylmethoxy)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-01 _chem_comp.pdbx_modified_date 2015-09-25 _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 278.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5B9 _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 5DIQ _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 5B9 C1 C1 C 0 1 Y N N 3.395 76.752 28.520 -2.745 -0.253 -0.004 C1 5B9 1 5B9 C2 C2 C 0 1 Y N N 2.765 75.477 28.489 -1.435 0.255 -0.004 C2 5B9 2 5B9 C3 C3 C 0 1 Y N N 2.644 77.909 28.169 -3.840 0.647 0.002 C3 5B9 3 5B9 C11 C4 C 0 1 Y N N 0.684 76.528 27.729 -2.312 2.487 -0.004 C11 5B9 4 5B9 C12 C5 C 0 1 Y N N 4.581 79.328 28.574 -5.350 -1.208 0.009 C12 5B9 5 5B9 C13 C6 C 0 1 Y N N 5.666 72.983 28.252 2.117 -0.630 -0.005 C13 5B9 6 5B9 C14 C7 C 0 1 Y N N 6.880 73.295 27.579 3.346 0.045 0.001 C14 5B9 7 5B9 C15 C8 C 0 1 Y N N 5.663 71.947 29.220 2.094 -2.016 -0.005 C15 5B9 8 5B9 C16 C9 C 0 1 Y N N 8.063 72.594 27.891 4.536 -0.688 0.006 C16 5B9 9 5B9 C17 C10 C 0 1 N N N 6.945 74.369 26.501 3.383 1.518 0.001 C17 5B9 10 5B9 C18 C11 C 0 1 Y N N 6.852 71.263 29.534 3.278 -2.728 0.001 C18 5B9 11 5B9 C19 C12 C 0 1 Y N N 8.047 71.580 28.869 4.494 -2.066 0.006 C19 5B9 12 5B9 C4 C13 C 0 1 Y N N 4.758 76.923 28.887 -2.991 -1.637 -0.003 C4 5B9 13 5B9 C5 C14 C 0 1 N N N 3.501 74.167 28.882 -0.258 -0.685 -0.004 C5 5B9 14 5B9 C6 C15 C 0 1 Y N N 1.426 75.385 28.064 -1.235 1.602 -0.004 C6 5B9 15 5B9 C7 C16 C 0 1 Y N N 1.304 77.785 27.742 -3.594 2.031 0.003 C7 5B9 16 5B9 C8 C17 C 0 1 Y N N 3.241 79.192 28.179 -5.150 0.138 0.009 C8 5B9 17 5B9 C9 C18 C 0 1 Y N N 5.347 78.200 28.909 -4.274 -2.093 -0.003 C9 5B9 18 5B9 O10 O1 O 0 1 N N N 4.493 73.705 27.931 0.955 0.070 -0.004 O10 5B9 19 5B9 O20 O2 O 0 1 N N N 8.072 75.067 26.321 4.567 2.162 0.006 O20 5B9 20 5B9 O21 O3 O 0 1 N N N 5.975 74.589 25.792 2.346 2.152 -0.004 O21 5B9 21 5B9 H1 H1 H 0 1 N N N -0.359 76.440 27.463 -2.126 3.550 -0.004 H1 5B9 22 5B9 H2 H2 H 0 1 N N N 5.027 80.310 28.621 -6.358 -1.596 0.008 H2 5B9 23 5B9 H3 H3 H 0 1 N N N 4.743 71.681 29.719 1.150 -2.540 -0.009 H3 5B9 24 5B9 H4 H4 H 0 1 N N N 8.983 72.835 27.379 5.487 -0.176 0.010 H4 5B9 25 5B9 H5 H5 H 0 1 N N N 6.845 70.491 30.289 3.255 -3.808 0.001 H5 5B9 26 5B9 H6 H6 H 0 1 N N N 8.955 71.046 29.107 5.414 -2.631 0.010 H6 5B9 27 5B9 H7 H7 H 0 1 N N N 5.350 76.060 29.153 -2.167 -2.335 -0.004 H7 5B9 28 5B9 H8 H8 H 0 1 N N N 2.747 73.375 28.998 -0.294 -1.314 0.886 H8 5B9 29 5B9 H9 H9 H 0 1 N N N 4.006 74.336 29.845 -0.295 -1.313 -0.894 H9 5B9 30 5B9 H10 H10 H 0 1 N N N 0.960 74.413 27.994 -0.228 1.990 -0.009 H10 5B9 31 5B9 H11 H11 H 0 1 N N N 0.756 78.660 27.425 -4.419 2.728 0.003 H11 5B9 32 5B9 H12 H12 H 0 1 N N N 2.670 80.060 27.885 -5.994 0.812 0.014 H12 5B9 33 5B9 H13 H13 H 0 1 N N N 6.386 78.313 29.183 -4.460 -3.157 -0.002 H13 5B9 34 5B9 H14 H14 H 0 1 N N N 7.952 75.686 25.610 4.540 3.129 0.006 H14 5B9 35 # 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 5B9 O21 C17 DOUB N N 1 5B9 O20 C17 SING N N 2 5B9 C17 C14 SING N N 3 5B9 C14 C16 DOUB Y N 4 5B9 C14 C13 SING Y N 5 5B9 C11 C7 DOUB Y N 6 5B9 C11 C6 SING Y N 7 5B9 C7 C3 SING Y N 8 5B9 C16 C19 SING Y N 9 5B9 O10 C13 SING N N 10 5B9 O10 C5 SING N N 11 5B9 C6 C2 DOUB Y N 12 5B9 C3 C8 SING Y N 13 5B9 C3 C1 DOUB Y N 14 5B9 C8 C12 DOUB Y N 15 5B9 C13 C15 DOUB Y N 16 5B9 C2 C1 SING Y N 17 5B9 C2 C5 SING N N 18 5B9 C1 C4 SING Y N 19 5B9 C12 C9 SING Y N 20 5B9 C19 C18 DOUB Y N 21 5B9 C4 C9 DOUB Y N 22 5B9 C15 C18 SING Y N 23 5B9 C11 H1 SING N N 24 5B9 C12 H2 SING N N 25 5B9 C15 H3 SING N N 26 5B9 C16 H4 SING N N 27 5B9 C18 H5 SING N N 28 5B9 C19 H6 SING N N 29 5B9 C4 H7 SING N N 30 5B9 C5 H8 SING N N 31 5B9 C5 H9 SING N N 32 5B9 C6 H10 SING N N 33 5B9 C7 H11 SING N N 34 5B9 C8 H12 SING N N 35 5B9 C9 H13 SING N N 36 5B9 O20 H14 SING N N 37 # 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 5B9 SMILES ACDLabs 12.01 "c21ccccc1cccc2COc3ccccc3C(O)=O" 5B9 InChI InChI 1.03 "InChI=1S/C18H14O3/c19-18(20)16-10-3-4-11-17(16)21-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,19,20)" 5B9 InChIKey InChI 1.03 MDMYMMOPBHNQFV-UHFFFAOYSA-N 5B9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1OCc2cccc3ccccc23" 5B9 SMILES CACTVS 3.385 "OC(=O)c1ccccc1OCc2cccc3ccccc23" 5B9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cccc2COc3ccccc3C(=O)O" 5B9 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cccc2COc3ccccc3C(=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 5B9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(naphthalen-1-ylmethoxy)benzoic acid" 5B9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(naphthalen-1-ylmethoxy)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 5B9 "Create component" 2015-09-01 EBI 5B9 "Initial release" 2015-09-30 RCSB #