data_1T4 # _chem_comp.id 1T4 _chem_comp.name "N-(pyren-1-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-25 _chem_comp.pdbx_modified_date 2014-05-16 _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 259.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1T4 _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 4KKY _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 1T4 C1 C1 C 0 1 Y N N 26.424 9.704 17.069 0.561 -0.591 -0.136 C1 1T4 1 1T4 C2 C2 C 0 1 Y N N 25.800 9.237 15.885 1.906 0.005 -0.219 C2 1T4 2 1T4 C3 C3 C 0 1 Y N N 24.768 8.264 15.994 2.032 1.314 -0.236 C3 1T4 3 1T4 C4 C4 C 0 1 Y N N 24.332 7.808 17.251 0.882 2.225 -0.176 C4 1T4 4 1T4 C5 C5 C 0 1 Y N N 24.947 8.280 18.427 -0.352 1.783 -0.101 C5 1T4 5 1T4 C6 C6 C 0 1 Y N N 26.007 9.221 18.317 -0.591 0.329 -0.077 C6 1T4 6 1T4 C7 C7 C 0 1 Y N N 26.605 9.713 19.462 -1.805 -0.143 -0.003 C7 1T4 7 1T4 C8 C8 C 0 1 Y N N 26.172 9.257 20.714 -2.961 0.769 0.056 C8 1T4 8 1T4 C9 C9 C 0 1 Y N N 26.803 9.743 21.871 -4.170 0.262 0.129 C9 1T4 9 1T4 C10 C10 C 0 1 Y N N 27.822 10.681 21.795 -4.406 -1.187 0.154 C10 1T4 10 1T4 C11 C11 C 0 1 Y N N 28.246 11.129 20.534 -3.430 -2.069 0.106 C11 1T4 11 1T4 C12 C12 C 0 1 Y N N 27.650 10.642 19.371 -2.036 -1.600 0.022 C12 1T4 12 1T4 C13 C13 C 0 1 Y N N 28.099 11.101 18.147 -1.015 -2.421 -0.030 C13 1T4 13 1T4 C14 C14 C 0 1 Y N N 27.479 10.633 17.011 0.361 -1.887 -0.120 C14 1T4 14 1T4 C15 C15 C 0 1 Y N N 25.140 8.304 20.842 -2.730 2.223 0.032 C15 1T4 15 1T4 C16 C16 C 0 1 Y N N 24.528 7.817 19.684 -1.502 2.700 -0.042 C16 1T4 16 1T4 N1 N1 N 0 1 N N N 25.844 10.016 14.734 3.003 -0.789 -0.275 N1 1T4 17 1T4 C17 C17 C 0 1 N N N 26.609 11.130 14.687 4.194 -0.325 0.155 C17 1T4 18 1T4 O18 O18 O 0 1 N N N 27.803 11.046 14.983 4.264 0.762 0.688 O18 1T4 19 1T4 C19 C19 C 0 1 N N N 26.025 12.480 14.344 5.437 -1.157 -0.027 C19 1T4 20 1T4 H1 H1 H 0 1 N N N 24.312 7.869 15.098 3.024 1.738 -0.296 H1 1T4 21 1T4 H2 H2 H 0 1 N N N 23.524 7.094 17.315 1.056 3.291 -0.195 H2 1T4 22 1T4 H3 H3 H 0 1 N N N 26.489 9.379 22.838 -5.017 0.931 0.173 H3 1T4 23 1T4 H4 H4 H 0 1 N N N 28.283 11.062 22.694 -5.423 -1.544 0.216 H4 1T4 24 1T4 H5 H5 H 0 1 N N N 29.041 11.857 20.464 -3.649 -3.126 0.127 H5 1T4 25 1T4 H6 H6 H 0 1 N N N 28.914 11.807 18.084 -1.179 -3.489 -0.012 H6 1T4 26 1T4 H7 H7 H 0 1 N N N 27.812 10.989 16.047 1.201 -2.564 -0.163 H7 1T4 27 1T4 H8 H8 H 0 1 N N N 24.829 7.957 21.816 -3.569 2.902 0.075 H8 1T4 28 1T4 H9 H9 H 0 1 N N N 23.735 7.087 19.756 -1.340 3.768 -0.060 H9 1T4 29 1T4 H10 H10 H 0 1 N N N 25.305 9.750 13.934 2.932 -1.691 -0.626 H10 1T4 30 1T4 H11 H11 H 0 1 N N N 26.809 13.248 14.414 5.178 -2.093 -0.521 H11 1T4 31 1T4 H12 H12 H 0 1 N N N 25.625 12.457 13.320 6.154 -0.609 -0.638 H12 1T4 32 1T4 H13 H13 H 0 1 N N N 25.215 12.719 15.049 5.877 -1.370 0.947 H13 1T4 33 # 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 1T4 C19 C17 SING N N 1 1T4 C17 N1 SING N N 2 1T4 C17 O18 DOUB N N 3 1T4 N1 C2 SING N N 4 1T4 C2 C3 DOUB Y N 5 1T4 C2 C1 SING Y N 6 1T4 C3 C4 SING Y N 7 1T4 C14 C1 DOUB Y N 8 1T4 C14 C13 SING Y N 9 1T4 C1 C6 SING Y N 10 1T4 C4 C5 DOUB Y N 11 1T4 C13 C12 DOUB Y N 12 1T4 C6 C5 SING Y N 13 1T4 C6 C7 DOUB Y N 14 1T4 C5 C16 SING Y N 15 1T4 C12 C7 SING Y N 16 1T4 C12 C11 SING Y N 17 1T4 C7 C8 SING Y N 18 1T4 C16 C15 DOUB Y N 19 1T4 C11 C10 DOUB Y N 20 1T4 C8 C15 SING Y N 21 1T4 C8 C9 DOUB Y N 22 1T4 C10 C9 SING Y N 23 1T4 C3 H1 SING N N 24 1T4 C4 H2 SING N N 25 1T4 C9 H3 SING N N 26 1T4 C10 H4 SING N N 27 1T4 C11 H5 SING N N 28 1T4 C13 H6 SING N N 29 1T4 C14 H7 SING N N 30 1T4 C15 H8 SING N N 31 1T4 C16 H9 SING N N 32 1T4 N1 H10 SING N N 33 1T4 C19 H11 SING N N 34 1T4 C19 H12 SING N N 35 1T4 C19 H13 SING N N 36 # 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 1T4 SMILES ACDLabs 12.01 "O=C(Nc4ccc2ccc1cccc3c1c2c4cc3)C" 1T4 InChI InChI 1.03 "InChI=1S/C18H13NO/c1-11(20)19-16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-10H,1H3,(H,19,20)" 1T4 InChIKey InChI 1.03 GJNGMQYHOZFQNX-UHFFFAOYSA-N 1T4 SMILES_CANONICAL CACTVS 3.370 "CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34" 1T4 SMILES CACTVS 3.370 "CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34" 1T4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1ccc2ccc3cccc4c3c2c1cc4" 1T4 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1ccc2ccc3cccc4c3c2c1cc4" # 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 1T4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(pyren-1-yl)acetamide" 1T4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N-pyren-1-ylethanamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1T4 "Create component" 2013-05-25 RCSB 1T4 "Initial release" 2014-05-21 RCSB #