data_NPY # _chem_comp.id NPY _chem_comp.name NAPHTHALENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 128.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FIV _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 NPY C1 C1 C 0 1 Y N N 23.506 1.374 33.335 -1.225 1.398 0.000 C1 NPY 1 NPY C2 C2 C 0 1 Y N N 24.702 1.960 33.794 -2.392 0.697 0.000 C2 NPY 2 NPY C3 C3 C 0 1 Y N N 25.419 1.436 34.881 -2.392 -0.697 0.000 C3 NPY 3 NPY C4 C4 C 0 1 Y N N 24.895 0.334 35.547 -1.225 -1.398 0.000 C4 NPY 4 NPY C4A C4A C 0 1 Y N N 23.695 -0.250 35.139 0.000 -0.709 0.000 C4A NPY 5 NPY C5 C5 C 0 1 Y N N 23.195 -1.369 35.784 1.225 -1.398 0.000 C5 NPY 6 NPY C6 C6 C 0 1 Y N N 21.990 -1.944 35.388 2.392 -0.697 0.000 C6 NPY 7 NPY C7 C7 C 0 1 Y N N 21.260 -1.433 34.307 2.392 0.697 0.000 C7 NPY 8 NPY C8 C8 C 0 1 Y N N 21.783 -0.306 33.666 1.225 1.398 0.000 C8 NPY 9 NPY C8A C8A C 0 1 Y N N 22.983 0.280 34.038 0.000 0.709 0.000 C8A NPY 10 NPY H11 1H1 H 0 1 N N N 22.989 1.764 32.442 -1.240 2.477 0.000 H11 NPY 11 NPY H2 H2 H 0 1 N N N 25.089 2.858 33.285 -3.331 1.229 -0.004 H2 NPY 12 NPY H3 H3 H 0 1 N N N 26.374 1.881 35.205 -3.332 -1.229 0.000 H3 NPY 13 NPY H4 H4 H 0 1 N N N 25.439 -0.082 36.411 -1.240 -2.478 0.001 H4 NPY 14 NPY H5 H5 H 0 1 N N N 23.762 -1.807 36.622 1.240 -2.478 0.001 H5 NPY 15 NPY H6 H6 H 0 1 N N N 21.607 -2.819 35.939 3.332 -1.229 -0.001 H6 NPY 16 NPY H7 H7 H 0 1 N N N 20.315 -1.897 33.975 3.332 1.229 0.000 H7 NPY 17 NPY H8 H8 H 0 1 N N N 21.222 0.141 32.827 1.240 2.477 0.001 H8 NPY 18 # 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 NPY C1 C2 DOUB Y N 1 NPY C1 C8A SING Y N 2 NPY C1 H11 SING N N 3 NPY C2 C3 SING Y N 4 NPY C2 H2 SING N N 5 NPY C3 C4 DOUB Y N 6 NPY C3 H3 SING N N 7 NPY C4 C4A SING Y N 8 NPY C4 H4 SING N N 9 NPY C4A C5 SING Y N 10 NPY C4A C8A DOUB Y N 11 NPY C5 C6 DOUB Y N 12 NPY C5 H5 SING N N 13 NPY C6 C7 SING Y N 14 NPY C6 H6 SING N N 15 NPY C7 C8 DOUB Y N 16 NPY C7 H7 SING N N 17 NPY C8 C8A SING Y N 18 NPY C8 H8 SING N N 19 # 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 NPY SMILES ACDLabs 10.04 c12ccccc1cccc2 NPY SMILES_CANONICAL CACTVS 3.341 c1ccc2ccccc2c1 NPY SMILES CACTVS 3.341 c1ccc2ccccc2c1 NPY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2ccccc2c1 NPY SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2ccccc2c1 NPY InChI InChI 1.03 "InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H" NPY InChIKey InChI 1.03 UFWIBTONFRDIAS-UHFFFAOYSA-N # 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 NPY "SYSTEMATIC NAME" ACDLabs 10.04 naphthalene NPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 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 NPY "Create component" 1999-07-08 EBI NPY "Modify descriptor" 2011-06-04 RCSB #