data_8P1 # _chem_comp.id 8P1 _chem_comp.name "6-azanyl-3,4-dihydro-2~{H}-naphthalen-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-24 _chem_comp.pdbx_modified_date 2017-03-10 _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 161.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8P1 _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 5PHB _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 8P1 N1 N1 N 0 1 N N N 29.272 1.817 32.169 3.729 0.345 -0.030 N1 8P1 1 8P1 C4 C1 C 0 1 Y N N 30.230 1.234 28.175 -0.326 -0.517 0.045 C4 8P1 2 8P1 C5 C2 C 0 1 Y N N 30.641 2.393 28.827 0.610 -1.558 0.013 C5 8P1 3 8P1 C6 C3 C 0 1 Y N N 30.326 2.592 30.143 1.946 -1.271 -0.011 C6 8P1 4 8P1 C7 C4 C 0 1 Y N N 29.585 1.618 30.851 2.371 0.055 -0.004 C7 8P1 5 8P1 C8 C5 C 0 1 Y N N 29.174 0.458 30.207 1.442 1.091 0.029 C8 8P1 6 8P1 C10 C6 C 0 1 N N N 29.057 -0.993 28.156 -0.879 1.956 0.098 C10 8P1 7 8P1 C1 C7 C 0 1 N N N 28.806 -0.694 26.694 -2.249 1.529 -0.421 C1 8P1 8 8P1 C2 C8 C 0 1 N N N 30.074 -0.209 26.044 -2.728 0.298 0.359 C2 8P1 9 8P1 C3 C9 C 0 1 N N N 30.569 1.016 26.747 -1.764 -0.831 0.061 C3 8P1 10 8P1 C9 C10 C 0 1 Y N N 29.495 0.263 28.865 0.101 0.815 0.056 C9 8P1 11 8P1 O1 O1 O 0 1 N N N 31.253 1.836 26.145 -2.162 -1.956 -0.157 O1 8P1 12 8P1 H1 H1 H 0 1 N N N 28.750 1.035 32.510 4.379 -0.375 -0.053 H1 8P1 13 8P1 H2 H2 H 0 1 N N N 30.114 1.913 32.701 4.028 1.268 -0.030 H2 8P1 14 8P1 H3 H3 H 0 1 N N N 31.211 3.138 28.292 0.277 -2.585 0.008 H3 8P1 15 8P1 H4 H4 H 0 1 N N N 30.644 3.495 30.642 2.670 -2.072 -0.035 H4 8P1 16 8P1 H5 H5 H 0 1 N N N 28.608 -0.289 30.744 1.780 2.116 0.034 H5 8P1 17 8P1 H6 H6 H 0 1 N N N 28.131 -1.368 28.616 -0.502 2.773 -0.517 H6 8P1 18 8P1 H7 H7 H 0 1 N N N 29.845 -1.755 28.243 -0.980 2.302 1.127 H7 8P1 19 8P1 H8 H8 H 0 1 N N N 28.032 0.083 26.609 -2.959 2.344 -0.287 H8 8P1 20 8P1 H9 H9 H 0 1 N N N 28.464 -1.609 26.188 -2.175 1.282 -1.480 H9 8P1 21 8P1 H10 H10 H 0 1 N N N 30.839 -0.997 26.102 -2.727 0.513 1.428 H10 8P1 22 8P1 H11 H11 H 0 1 N N N 29.875 0.031 24.989 -3.732 0.023 0.037 H11 8P1 23 # 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 8P1 C2 C1 SING N N 1 8P1 C2 C3 SING N N 2 8P1 O1 C3 DOUB N N 3 8P1 C1 C10 SING N N 4 8P1 C3 C4 SING N N 5 8P1 C10 C9 SING N N 6 8P1 C4 C5 DOUB Y N 7 8P1 C4 C9 SING Y N 8 8P1 C5 C6 SING Y N 9 8P1 C9 C8 DOUB Y N 10 8P1 C6 C7 DOUB Y N 11 8P1 C8 C7 SING Y N 12 8P1 C7 N1 SING N N 13 8P1 N1 H1 SING N N 14 8P1 N1 H2 SING N N 15 8P1 C5 H3 SING N N 16 8P1 C6 H4 SING N N 17 8P1 C8 H5 SING N N 18 8P1 C10 H6 SING N N 19 8P1 C10 H7 SING N N 20 8P1 C1 H8 SING N N 21 8P1 C1 H9 SING N N 22 8P1 C2 H10 SING N N 23 8P1 C2 H11 SING N N 24 # 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 8P1 InChI InChI 1.03 "InChI=1S/C10H11NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3,11H2" 8P1 InChIKey InChI 1.03 BEVVUJBVEXJGKM-UHFFFAOYSA-N 8P1 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2C(=O)CCCc2c1" 8P1 SMILES CACTVS 3.385 "Nc1ccc2C(=O)CCCc2c1" 8P1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1N)CCCC2=O" 8P1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1N)CCCC2=O" # 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 8P1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-azanyl-3,4-dihydro-2~{H}-naphthalen-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8P1 "Create component" 2017-02-24 RCSB 8P1 "Initial release" 2017-03-15 RCSB #