data_8P0 # _chem_comp.id 8P0 _chem_comp.name pyrene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-13 _chem_comp.pdbx_modified_date 2018-04-20 _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 202.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8P0 _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 5VH0 _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 8P0 C01 C1 C 0 1 Y N N 35.220 46.383 -3.477 -3.457 -0.000 -0.000 C01 8P0 1 8P0 C02 C2 C 0 1 Y N N 36.378 46.383 -2.730 -2.791 1.222 -0.000 C02 8P0 2 8P0 C03 C3 C 0 1 Y N N 36.324 46.383 -1.357 -1.398 1.272 -0.000 C03 8P0 3 8P0 C04 C4 C 0 1 Y N N 37.500 46.384 -0.529 -0.700 2.476 0.000 C04 8P0 4 8P0 C05 C5 C 0 1 Y N N 37.418 46.386 0.816 0.700 2.476 0.000 C05 8P0 5 8P0 C06 C6 C 0 1 Y N N 36.153 46.383 1.498 1.398 1.272 -0.000 C06 8P0 6 8P0 C07 C7 C 0 1 Y N N 36.049 46.382 2.870 2.790 1.222 0.000 C07 8P0 7 8P0 C08 C8 C 0 1 Y N N 34.808 46.383 3.477 3.457 -0.000 0.000 C08 8P0 8 8P0 C09 C9 C 0 1 Y N N 33.663 46.379 2.723 2.790 -1.222 0.000 C09 8P0 9 8P0 C10 C10 C 0 1 Y N N 33.736 46.378 1.351 1.398 -1.272 0.000 C10 8P0 10 8P0 C11 C11 C 0 1 Y N N 34.987 46.380 0.713 0.653 0.000 -0.000 C11 8P0 11 8P0 C12 C12 C 0 1 Y N N 35.074 46.379 -0.712 -0.653 0.000 -0.000 C12 8P0 12 8P0 C13 C13 C 0 1 Y N N 33.903 46.378 -1.487 -1.398 -1.272 0.000 C13 8P0 13 8P0 C14 C14 C 0 1 Y N N 33.991 46.377 -2.859 -2.790 -1.222 -0.000 C14 8P0 14 8P0 C15 C15 C 0 1 Y N N 32.638 46.377 -0.809 -0.700 -2.476 0.000 C15 8P0 15 8P0 C16 C16 C 0 1 Y N N 32.558 46.375 0.535 0.700 -2.476 -0.000 C16 8P0 16 8P0 H011 H1 H 0 0 N N N 35.278 46.388 -4.555 -4.537 -0.000 0.004 H011 8P0 17 8P0 H021 H2 H 0 0 N N N 37.336 46.383 -3.228 -3.359 2.141 -0.000 H021 8P0 18 8P0 H041 H3 H 0 0 N N N 38.473 46.383 -0.997 -1.238 3.412 -0.000 H041 8P0 19 8P0 H051 H4 H 0 0 N N N 38.328 46.390 1.398 1.238 3.412 -0.000 H051 8P0 20 8P0 H071 H5 H 0 0 N N N 36.943 46.380 3.476 3.358 2.141 -0.000 H071 8P0 21 8P0 H081 H6 H 0 0 N N N 34.739 46.387 4.555 4.537 -0.000 -0.000 H081 8P0 22 8P0 H091 H7 H 0 0 N N N 32.699 46.377 3.210 3.358 -2.141 -0.000 H091 8P0 23 8P0 H141 H8 H 0 0 N N N 33.090 46.371 -3.455 -3.358 -2.141 -0.001 H141 8P0 24 8P0 H151 H9 H 0 0 N N N 31.728 46.378 -1.391 -1.238 -3.412 0.000 H151 8P0 25 8P0 H161 H10 H 0 0 N N N 31.587 46.371 1.007 1.238 -3.412 0.000 H161 8P0 26 # 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 8P0 C01 C14 DOUB Y N 1 8P0 C01 C02 SING Y N 2 8P0 C14 C13 SING Y N 3 8P0 C02 C03 DOUB Y N 4 8P0 C13 C15 DOUB Y N 5 8P0 C13 C12 SING Y N 6 8P0 C03 C12 SING Y N 7 8P0 C03 C04 SING Y N 8 8P0 C15 C16 SING Y N 9 8P0 C12 C11 DOUB Y N 10 8P0 C04 C05 DOUB Y N 11 8P0 C16 C10 DOUB Y N 12 8P0 C11 C10 SING Y N 13 8P0 C11 C06 SING Y N 14 8P0 C05 C06 SING Y N 15 8P0 C10 C09 SING Y N 16 8P0 C06 C07 DOUB Y N 17 8P0 C09 C08 DOUB Y N 18 8P0 C07 C08 SING Y N 19 8P0 C01 H011 SING N N 20 8P0 C02 H021 SING N N 21 8P0 C04 H041 SING N N 22 8P0 C05 H051 SING N N 23 8P0 C07 H071 SING N N 24 8P0 C08 H081 SING N N 25 8P0 C09 H091 SING N N 26 8P0 C14 H141 SING N N 27 8P0 C15 H151 SING N N 28 8P0 C16 H161 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 8P0 SMILES ACDLabs 12.01 "c1cc4c3c(c1)ccc2cccc(c23)cc4" 8P0 InChI InChI 1.03 "InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H" 8P0 InChIKey InChI 1.03 BBEAQIROQSPTKN-UHFFFAOYSA-N 8P0 SMILES_CANONICAL CACTVS 3.385 "c1cc2ccc3cccc4ccc(c1)c2c34" 8P0 SMILES CACTVS 3.385 "c1cc2ccc3cccc4ccc(c1)c2c34" 8P0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2ccc3cccc4c3c2c(c1)cc4" 8P0 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2ccc3cccc4c3c2c(c1)cc4" # 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 8P0 "SYSTEMATIC NAME" ACDLabs 12.01 pyrene 8P0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 pyrene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8P0 "Create component" 2017-04-13 RCSB 8P0 "Initial release" 2018-04-25 RCSB #