data_BB0 # _chem_comp.id BB0 _chem_comp.name "1-[6-(dimethylamino)naphthalen-2-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 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 2010-04-11 _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 213.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BB0 _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 3KGM _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 BB0 NAB NAB N 0 1 N N N 9.577 -43.717 47.090 3.858 0.162 -0.002 NAB BB0 1 BB0 CAF CAF C 0 1 N N N 17.552 -43.220 47.156 -3.951 -0.207 -0.001 CAF BB0 2 BB0 CAG CAG C 0 1 Y N N 16.034 -43.377 47.148 -2.509 0.077 -0.000 CAG BB0 3 BB0 CAH CAH C 0 1 Y N N 15.591 -44.651 46.834 -2.059 1.413 0.001 CAH BB0 4 BB0 CAI CAI C 0 1 Y N N 14.251 -44.963 46.774 -0.734 1.698 0.001 CAI BB0 5 BB0 CAJ CAJ C 0 1 Y N N 13.277 -44.010 46.992 0.213 0.656 0.001 CAJ BB0 6 BB0 CAK CAK C 0 1 Y N N 13.695 -42.712 47.294 -0.226 -0.694 -0.000 CAK BB0 7 BB0 CAL CAL C 0 1 Y N N 15.067 -42.391 47.377 -1.599 -0.973 0.005 CAL BB0 8 BB0 CAM CAM C 0 1 Y N N 11.923 -44.369 46.921 1.588 0.932 0.000 CAM BB0 9 BB0 CAN CAN C 0 1 Y N N 10.925 -43.410 47.151 2.491 -0.111 -0.001 CAN BB0 10 BB0 CAO CAO C 0 1 Y N N 11.351 -42.110 47.444 2.050 -1.440 -0.002 CAO BB0 11 BB0 CAP CAP C 0 1 Y N N 12.704 -41.769 47.524 0.724 -1.734 -0.002 CAP BB0 12 BB0 CAQ CAQ C 0 1 N N N 9.071 -45.047 46.763 4.328 1.549 -0.002 CAQ BB0 13 BB0 CAR CAR C 0 1 N N N 8.541 -42.721 47.329 4.824 -0.939 0.003 CAR BB0 14 BB0 CAS CAS C 0 1 N N N 18.231 -41.822 47.032 -4.943 0.927 -0.001 CAS BB0 15 BB0 OAU OAU O 0 1 N N N 18.234 -44.268 47.289 -4.342 -1.355 -0.002 OAU BB0 16 BB0 HAH HAH H 0 1 N N N 16.318 -45.423 46.630 -2.779 2.218 0.001 HAH BB0 17 BB0 HAI HAI H 0 1 N N N 13.955 -45.978 46.551 -0.404 2.727 0.001 HAI BB0 18 BB0 HAL HAL H 0 1 N N N 15.371 -41.383 47.618 -1.947 -1.995 0.009 HAL BB0 19 BB0 HAM HAM H 0 1 N N N 11.648 -45.387 46.688 1.937 1.954 0.001 HAM BB0 20 BB0 HAO HAO H 0 1 N N N 10.609 -41.344 47.614 2.773 -2.242 -0.003 HAO BB0 21 BB0 HAP HAP H 0 1 N N N 12.983 -40.755 47.769 0.398 -2.764 -0.002 HAP BB0 22 BB0 HAQ HAQ H 0 1 N N N 7.971 -45.036 46.779 3.959 2.058 0.889 HAQ BB0 23 BB0 HAQA HAQA H 0 0 N N N 9.420 -45.336 45.761 5.418 1.563 -0.002 HAQA BB0 24 BB0 HAQB HAQB H 0 0 N N N 9.441 -45.772 47.503 3.957 2.059 -0.891 HAQB BB0 25 BB0 HAR HAR H 0 1 N N N 7.551 -43.189 47.228 5.064 -1.217 -1.024 HAR BB0 26 BB0 HARA HARA H 0 0 N N N 8.652 -42.314 48.345 5.733 -0.623 0.516 HARA BB0 27 BB0 HARB HARB H 0 0 N N N 8.638 -41.908 46.595 4.395 -1.797 0.520 HARB BB0 28 BB0 HAS HAS H 0 1 N N N 19.324 -41.939 47.081 -4.794 1.539 -0.890 HAS BB0 29 BB0 HASA HASA H 0 0 N N N 17.954 -41.364 46.071 -5.955 0.524 -0.001 HASA BB0 30 BB0 HASB HASB H 0 0 N N N 17.894 -41.177 47.857 -4.795 1.538 0.890 HASB BB0 31 # 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 BB0 NAB CAN SING N N 1 BB0 NAB CAQ SING N N 2 BB0 NAB CAR SING N N 3 BB0 CAF CAG SING N N 4 BB0 CAF CAS SING N N 5 BB0 CAF OAU DOUB N N 6 BB0 CAG CAH DOUB Y N 7 BB0 CAG CAL SING Y N 8 BB0 CAH CAI SING Y N 9 BB0 CAI CAJ DOUB Y N 10 BB0 CAJ CAK SING Y N 11 BB0 CAJ CAM SING Y N 12 BB0 CAK CAL DOUB Y N 13 BB0 CAK CAP SING Y N 14 BB0 CAM CAN DOUB Y N 15 BB0 CAN CAO SING Y N 16 BB0 CAO CAP DOUB Y N 17 BB0 CAH HAH SING N N 18 BB0 CAI HAI SING N N 19 BB0 CAL HAL SING N N 20 BB0 CAM HAM SING N N 21 BB0 CAO HAO SING N N 22 BB0 CAP HAP SING N N 23 BB0 CAQ HAQ SING N N 24 BB0 CAQ HAQA SING N N 25 BB0 CAQ HAQB SING N N 26 BB0 CAR HAR SING N N 27 BB0 CAR HARA SING N N 28 BB0 CAR HARB SING N N 29 BB0 CAS HAS SING N N 30 BB0 CAS HASA SING N N 31 BB0 CAS HASB SING N N 32 # 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 BB0 SMILES_CANONICAL CACTVS 3.352 "CN(C)c1ccc2cc(ccc2c1)C(C)=O" BB0 SMILES CACTVS 3.352 "CN(C)c1ccc2cc(ccc2c1)C(C)=O" BB0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)c1ccc2cc(ccc2c1)N(C)C" BB0 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)c1ccc2cc(ccc2c1)N(C)C" BB0 InChI InChI 1.03 "InChI=1S/C14H15NO/c1-10(16)11-4-5-13-9-14(15(2)3)7-6-12(13)8-11/h4-9H,1-3H3" BB0 InChIKey InChI 1.03 FUVQYVZTQJOEQT-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 BB0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-[6-(dimethylamino)naphthalen-2-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BB0 "Create component" 2010-04-11 PDBJ BB0 "Modify aromatic_flag" 2011-06-04 RCSB BB0 "Modify descriptor" 2011-06-04 RCSB #