data_JPY # _chem_comp.id JPY _chem_comp.name "N-(pyren-1-ylmethyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-13 _chem_comp.pdbx_modified_date 2015-03-27 _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 273.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPY _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 3X2S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 JPY C1 C1 C 0 1 N N N 18.171 -6.437 16.273 -5.332 1.069 -1.635 C1 JPY 1 JPY C4 C4 C 0 1 N N N 17.301 -5.449 15.494 -4.701 0.536 -0.374 C4 JPY 2 JPY O2 O2 O 0 1 N N N 17.511 -4.237 15.590 -5.324 0.544 0.666 O2 JPY 3 JPY N1 N1 N 0 1 N N N 16.328 -5.968 14.702 -3.444 0.049 -0.403 N1 JPY 4 JPY C5 C5 C 0 1 N N N 15.292 -5.146 14.064 -2.831 -0.469 0.823 C5 JPY 5 JPY C6 C6 C 0 1 Y N N 15.870 -4.349 12.893 -1.434 -0.948 0.522 C6 JPY 6 JPY C21 C21 C 0 1 Y N N 15.680 -2.844 12.804 -0.323 0.014 0.421 C21 JPY 7 JPY C10 C10 C 0 1 Y N N 16.304 -2.179 11.603 1.019 -0.521 0.124 C10 JPY 8 JPY C20 C20 C 0 1 Y N N 14.973 -2.035 13.751 -0.489 1.305 0.582 C20 JPY 9 JPY C19 C19 C 0 1 Y N N 14.840 -0.612 13.589 0.668 2.219 0.467 C19 JPY 10 JPY C12 C12 C 0 1 Y N N 15.403 0.083 12.473 1.860 1.739 0.203 C12 JPY 11 JPY C13 C13 C 0 1 Y N N 15.297 1.480 12.266 3.052 2.595 0.076 C13 JPY 12 JPY C14 C14 C 0 1 Y N N 15.891 2.100 11.119 4.217 2.045 -0.191 C14 JPY 13 JPY C15 C15 C 0 1 Y N N 16.618 1.373 10.124 4.390 0.597 -0.369 C15 JPY 14 JPY C16 C16 C 0 1 Y N N 16.786 -0.032 10.234 3.385 -0.241 -0.274 C16 JPY 15 JPY C11 C11 C 0 1 Y N N 16.162 -0.704 11.436 2.040 0.286 0.023 C11 JPY 16 JPY C17 C17 C 0 1 Y N N 17.497 -0.835 9.289 3.563 -1.691 -0.454 C17 JPY 17 JPY C18 C18 C 0 1 Y N N 17.635 -2.258 9.450 2.531 -2.507 -0.350 C18 JPY 18 JPY C9 C9 C 0 1 Y N N 17.069 -2.961 10.562 1.191 -1.974 -0.055 C9 JPY 19 JPY C8 C8 C 0 1 Y N N 17.188 -4.359 10.742 0.144 -2.757 0.055 C8 JPY 20 JPY C7 C7 C 0 1 Y N N 16.608 -5.019 11.866 -1.194 -2.231 0.353 C7 JPY 21 JPY H1 H1 H 0 1 N N N 18.922 -5.884 16.856 -6.342 1.415 -1.417 H1 JPY 22 JPY H2 H2 H 0 1 N N N 17.538 -7.025 16.954 -4.737 1.898 -2.016 H2 JPY 23 JPY H3 H3 H 0 1 N N N 18.678 -7.113 15.569 -5.372 0.277 -2.383 H3 JPY 24 JPY H4 H4 H 0 1 N N N 16.316 -6.956 14.546 -2.946 0.042 -1.235 H4 JPY 25 JPY H5 H5 H 0 1 N N N 14.879 -4.447 14.806 -2.790 0.323 1.571 H5 JPY 26 JPY H6 H6 H 0 1 N N N 14.491 -5.802 13.692 -3.426 -1.299 1.204 H6 JPY 27 JPY H7 H7 H 0 1 N N N 14.526 -2.508 14.613 -1.470 1.701 0.798 H7 JPY 28 JPY H8 H8 H 0 1 N N N 14.297 -0.050 14.335 0.531 3.282 0.599 H8 JPY 29 JPY H9 H9 H 0 1 N N N 14.762 2.086 12.982 2.970 3.665 0.199 H9 JPY 30 JPY H10 H10 H 0 1 N N N 15.785 3.168 11.000 5.082 2.684 -0.282 H10 JPY 31 JPY H11 H11 H 0 1 N N N 17.043 1.898 9.281 5.375 0.211 -0.587 H11 JPY 32 JPY H12 H12 H 0 1 N N N 17.944 -0.359 8.429 4.544 -2.089 -0.670 H12 JPY 33 JPY H13 H13 H 0 1 N N N 18.185 -2.816 8.706 2.670 -3.569 -0.484 H13 JPY 34 JPY H14 H14 H 0 1 N N N 17.731 -4.940 10.011 0.270 -3.822 -0.076 H14 JPY 35 JPY H15 H15 H 0 1 N N N 16.733 -6.089 11.947 -2.018 -2.926 0.432 H15 JPY 36 # 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 JPY C17 C18 DOUB Y N 1 JPY C17 C16 SING Y N 2 JPY C18 C9 SING Y N 3 JPY C15 C16 DOUB Y N 4 JPY C15 C14 SING Y N 5 JPY C16 C11 SING Y N 6 JPY C9 C8 DOUB Y N 7 JPY C9 C10 SING Y N 8 JPY C8 C7 SING Y N 9 JPY C14 C13 DOUB Y N 10 JPY C11 C10 DOUB Y N 11 JPY C11 C12 SING Y N 12 JPY C10 C21 SING Y N 13 JPY C7 C6 DOUB Y N 14 JPY C13 C12 SING Y N 15 JPY C12 C19 DOUB Y N 16 JPY C21 C6 SING Y N 17 JPY C21 C20 DOUB Y N 18 JPY C6 C5 SING N N 19 JPY C19 C20 SING Y N 20 JPY C5 N1 SING N N 21 JPY N1 C4 SING N N 22 JPY C4 O2 DOUB N N 23 JPY C4 C1 SING N N 24 JPY C1 H1 SING N N 25 JPY C1 H2 SING N N 26 JPY C1 H3 SING N N 27 JPY N1 H4 SING N N 28 JPY C5 H5 SING N N 29 JPY C5 H6 SING N N 30 JPY C20 H7 SING N N 31 JPY C19 H8 SING N N 32 JPY C13 H9 SING N N 33 JPY C14 H10 SING N N 34 JPY C15 H11 SING N N 35 JPY C17 H12 SING N N 36 JPY C18 H13 SING N N 37 JPY C8 H14 SING N N 38 JPY C7 H15 SING N N 39 # 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 JPY SMILES ACDLabs 12.01 "O=C(NCc4ccc2ccc1cccc3c1c2c4cc3)C" JPY InChI InChI 1.03 "InChI=1S/C19H15NO/c1-12(21)20-11-16-8-7-15-6-5-13-3-2-4-14-9-10-17(16)19(15)18(13)14/h2-10H,11H2,1H3,(H,20,21)" JPY InChIKey InChI 1.03 IGDIETIXWIPXQF-UHFFFAOYSA-N JPY SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCc1ccc2ccc3cccc4ccc1c2c34" JPY SMILES CACTVS 3.385 "CC(=O)NCc1ccc2ccc3cccc4ccc1c2c34" JPY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)NCc1ccc2ccc3cccc4c3c2c1cc4" JPY SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NCc1ccc2ccc3cccc4c3c2c1cc4" # 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 JPY "SYSTEMATIC NAME" ACDLabs 12.01 "N-(pyren-1-ylmethyl)acetamide" JPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(pyren-1-ylmethyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JPY "Create component" 2015-01-13 PDBJ JPY "Initial release" 2015-04-01 RCSB #