data_AN3 # _chem_comp.id AN3 _chem_comp.name ANTHRACENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-07-13 _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 178.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AN3 _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 2HMM _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 AN3 C1 C1 C 0 1 Y N N 14.349 50.032 78.668 1.204 0.733 0.000 C1 AN3 1 AN3 C2 C2 C 0 1 Y N N 14.614 49.605 77.405 2.442 1.411 0.000 C2 AN3 2 AN3 C3 C3 C 0 1 Y N N 14.463 49.173 79.716 1.204 -0.733 0.000 C3 AN3 3 AN3 C4 C4 C 0 1 Y N N 15.004 48.309 77.163 3.597 0.698 0.000 C4 AN3 4 AN3 C5 C5 C 0 1 Y N N 14.834 47.873 79.481 2.442 -1.411 0.000 C5 AN3 5 AN3 C6 C6 C 0 1 Y N N 15.110 47.428 78.212 3.597 -0.697 0.000 C6 AN3 6 AN3 C7 C7 C 0 1 Y N N 13.071 52.660 82.627 -3.597 -0.698 0.000 C7 AN3 7 AN3 C8 C8 C 0 1 Y N N 12.961 53.521 81.557 -3.597 0.698 0.000 C8 AN3 8 AN3 C9 C9 C 0 1 Y N N 13.443 51.359 82.427 -2.442 -1.411 0.000 C9 AN3 9 AN3 C10 C10 C 0 1 Y N N 13.255 53.068 80.307 -2.442 1.411 0.000 C10 AN3 10 AN3 C11 C11 C 0 1 Y N N 13.758 50.904 81.185 -1.204 -0.733 0.000 C11 AN3 11 AN3 C12 C12 C 0 1 Y N N 13.643 51.763 80.127 -1.204 0.733 0.000 C12 AN3 12 AN3 C13 C13 C 0 1 Y N N 13.923 51.306 78.867 0.000 1.435 0.001 C13 AN3 13 AN3 C14 C14 C 0 1 Y N N 14.160 49.610 80.983 0.000 -1.435 0.000 C14 AN3 14 AN3 H2 H2 H 0 1 N N N 14.517 50.294 76.579 2.471 2.491 0.001 H2 AN3 15 AN3 H4 H4 H 0 1 N N N 15.225 47.986 76.156 4.540 1.224 0.000 H4 AN3 16 AN3 H5 H5 H 0 1 N N N 14.910 47.186 80.311 2.471 -2.491 0.000 H5 AN3 17 AN3 H6 H6 H 0 1 N N N 15.405 46.403 78.041 4.540 -1.223 0.000 H6 AN3 18 AN3 H7 H7 H 0 1 N N N 12.863 53.013 83.626 -4.540 -1.223 0.001 H7 AN3 19 AN3 H8 H8 H 0 1 N N N 12.645 54.543 81.708 -4.540 1.224 -0.004 H8 AN3 20 AN3 H9 H9 H 0 1 N N N 13.487 50.683 83.268 -2.471 -2.491 0.001 H9 AN3 21 AN3 H10 H10 H 0 1 N N N 13.183 53.733 79.459 -2.471 2.491 0.000 H10 AN3 22 AN3 H13 H13 H 0 1 N N N 13.804 51.967 78.021 0.000 2.515 0.001 H13 AN3 23 AN3 H14 H14 H 0 1 N N N 14.239 48.933 81.820 0.000 -2.515 0.001 H14 AN3 24 # 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 AN3 C1 C2 SING Y N 1 AN3 C1 C3 SING Y N 2 AN3 C1 C13 DOUB Y N 3 AN3 C2 C4 DOUB Y N 4 AN3 C2 H2 SING N N 5 AN3 C3 C5 SING Y N 6 AN3 C3 C14 DOUB Y N 7 AN3 C4 C6 SING Y N 8 AN3 C4 H4 SING N N 9 AN3 C5 C6 DOUB Y N 10 AN3 C5 H5 SING N N 11 AN3 C6 H6 SING N N 12 AN3 C7 C8 DOUB Y N 13 AN3 C7 C9 SING Y N 14 AN3 C7 H7 SING N N 15 AN3 C8 C10 SING Y N 16 AN3 C8 H8 SING N N 17 AN3 C9 C11 DOUB Y N 18 AN3 C9 H9 SING N N 19 AN3 C10 C12 DOUB Y N 20 AN3 C10 H10 SING N N 21 AN3 C11 C12 SING Y N 22 AN3 C11 C14 SING Y N 23 AN3 C12 C13 SING Y N 24 AN3 C13 H13 SING N N 25 AN3 C14 H14 SING N N 26 # 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 AN3 SMILES ACDLabs 10.04 c3ccc2cc1ccccc1cc2c3 AN3 SMILES_CANONICAL CACTVS 3.341 c1ccc2cc3ccccc3cc2c1 AN3 SMILES CACTVS 3.341 c1ccc2cc3ccccc3cc2c1 AN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2cc3ccccc3cc2c1 AN3 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2cc3ccccc3cc2c1 AN3 InChI InChI 1.03 "InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H" AN3 InChIKey InChI 1.03 MWPLVEDNUUSJAV-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 AN3 "SYSTEMATIC NAME" ACDLabs 10.04 anthracene AN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 anthracene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AN3 "Create component" 2006-07-13 RCSB AN3 "Modify descriptor" 2011-06-04 RCSB #