data_AHW # _chem_comp.id AHW _chem_comp.name 2-ethyl-7-methoxy-naphthalene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-21 _chem_comp.pdbx_modified_date 2017-10-27 _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 186.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AHW _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 5OT2 _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 AHW C1 C1 C 0 1 N N N -5.088 -51.712 2.306 -4.374 -1.133 -0.920 C1 AHW 1 AHW C10 C2 C 0 1 Y N N -3.756 -53.061 -0.331 -2.383 1.268 0.147 C10 AHW 2 AHW C7 C3 C 0 1 N N N -4.278 -53.098 2.209 -3.824 -0.759 0.459 C7 AHW 3 AHW C9 C4 C 0 1 Y N N -4.192 -53.800 0.802 -2.471 -0.114 0.302 C9 AHW 4 AHW C11 C5 C 0 1 Y N N -3.674 -53.631 -1.617 -1.177 1.881 -0.003 C11 AHW 5 AHW C12 C6 C 0 1 Y N N -4.033 -55.002 -1.820 -0.001 1.112 -0.002 C12 AHW 6 AHW C13 C7 C 0 1 Y N N -4.456 -55.754 -0.762 -0.090 -0.294 0.157 C13 AHW 7 AHW C14 C8 C 0 1 Y N N -4.538 -55.136 0.578 -1.353 -0.891 0.314 C14 AHW 8 AHW C15 C9 C 0 1 Y N N -4.811 -57.159 -0.991 1.084 -1.064 0.158 C15 AHW 9 AHW C16 C10 C 0 1 Y N N -5.013 -57.648 -2.280 2.294 -0.449 0.007 C16 AHW 10 AHW C17 C11 C 0 1 Y N N -4.570 -56.854 -3.376 2.380 0.938 -0.148 C17 AHW 11 AHW C20 C12 C 0 1 Y N N -3.954 -55.606 -3.128 1.262 1.712 -0.154 C20 AHW 12 AHW C22 C13 C 0 1 N N N -5.165 -59.844 -3.374 4.666 -0.495 -0.152 C22 AHW 13 AHW O21 O1 O 0 1 N N N -5.748 -58.828 -2.522 3.430 -1.195 0.009 O21 AHW 14 AHW H1 H1 H 0 1 N N N -5.062 -51.343 3.342 -5.352 -1.599 -0.806 H1 AHW 15 AHW H2 H2 H 0 1 N N N -4.624 -50.969 1.641 -4.468 -0.234 -1.529 H2 AHW 16 AHW H3 H3 H 0 1 N N N -6.132 -51.876 2.001 -3.692 -1.831 -1.405 H3 AHW 17 AHW H4 H4 H 0 1 N N N -3.478 -52.026 -0.202 -3.286 1.860 0.140 H4 AHW 18 AHW H5 H5 H 0 1 N N N -4.756 -53.807 2.901 -4.506 -0.061 0.944 H5 AHW 19 AHW H6 H6 H 0 1 N N N -3.248 -52.900 2.541 -3.730 -1.658 1.068 H6 AHW 20 AHW H7 H7 H 0 1 N N N -3.340 -53.032 -2.451 -1.125 2.953 -0.123 H7 AHW 21 AHW H8 H8 H 0 1 N N N -4.876 -55.735 1.410 -1.436 -1.960 0.436 H8 AHW 22 AHW H9 H9 H 0 1 N N N -4.917 -57.825 -0.147 1.031 -2.136 0.278 H9 AHW 23 AHW H10 H10 H 0 1 N N N -4.704 -57.203 -4.389 3.348 1.402 -0.266 H10 AHW 24 AHW H11 H11 H 0 1 N N N -3.422 -55.102 -3.921 1.343 2.782 -0.275 H11 AHW 25 AHW H12 H12 H 0 1 N N N -5.859 -60.693 -3.461 5.491 -1.207 -0.132 H12 AHW 26 AHW H13 H13 H 0 1 N N N -4.976 -59.421 -4.372 4.663 0.031 -1.106 H13 AHW 27 AHW H14 H14 H 0 1 N N N -4.217 -60.189 -2.937 4.786 0.223 0.659 H14 AHW 28 # 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 AHW C17 C20 DOUB Y N 1 AHW C17 C16 SING Y N 2 AHW C22 O21 SING N N 3 AHW C20 C12 SING Y N 4 AHW O21 C16 SING N N 5 AHW C16 C15 DOUB Y N 6 AHW C12 C11 DOUB Y N 7 AHW C12 C13 SING Y N 8 AHW C11 C10 SING Y N 9 AHW C15 C13 SING Y N 10 AHW C13 C14 DOUB Y N 11 AHW C10 C9 DOUB Y N 12 AHW C14 C9 SING Y N 13 AHW C9 C7 SING N N 14 AHW C7 C1 SING N N 15 AHW C1 H1 SING N N 16 AHW C1 H2 SING N N 17 AHW C1 H3 SING N N 18 AHW C10 H4 SING N N 19 AHW C7 H5 SING N N 20 AHW C7 H6 SING N N 21 AHW C11 H7 SING N N 22 AHW C14 H8 SING N N 23 AHW C15 H9 SING N N 24 AHW C17 H10 SING N N 25 AHW C20 H11 SING N N 26 AHW C22 H12 SING N N 27 AHW C22 H13 SING N N 28 AHW C22 H14 SING N N 29 # 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 AHW InChI InChI 1.03 "InChI=1S/C13H14O/c1-3-10-4-5-11-6-7-13(14-2)9-12(11)8-10/h4-9H,3H2,1-2H3" AHW InChIKey InChI 1.03 IZQPFGFFOUIMRX-UHFFFAOYSA-N AHW SMILES_CANONICAL CACTVS 3.385 "CCc1ccc2ccc(OC)cc2c1" AHW SMILES CACTVS 3.385 "CCc1ccc2ccc(OC)cc2c1" AHW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccc2ccc(cc2c1)OC" AHW SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccc2ccc(cc2c1)OC" # 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 AHW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-ethyl-7-methoxy-naphthalene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AHW "Create component" 2017-08-21 EBI AHW "Initial release" 2017-11-01 RCSB #