data_PBO # _chem_comp.id PBO _chem_comp.name 1-PYRIDIN-3-YLBUTAN-1-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 2003-07-15 _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 149.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PBO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PYJ _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 PBO C10 C10 C 0 1 N N N -6.382 -2.055 -5.205 -0.911 0.000 4.259 C10 PBO 1 PBO C11 C11 C 0 1 N N N -4.962 -1.870 -4.694 0.169 0.000 3.176 C11 PBO 2 PBO C12 C12 C 0 1 N N N -4.911 -1.914 -3.166 -0.491 0.000 1.796 C12 PBO 3 PBO C13 C13 C 0 1 N N N -3.525 -2.245 -2.625 0.572 0.000 0.729 C13 PBO 4 PBO C14 C14 C 0 1 Y N N -3.327 -2.310 -1.139 0.189 0.000 -0.691 C14 PBO 5 PBO C15 C15 C 0 1 Y N N -2.057 -2.638 -0.641 1.170 -0.000 -1.694 C15 PBO 6 PBO C16 C16 C 0 1 Y N N -1.867 -2.701 0.733 0.756 0.000 -3.014 C16 PBO 7 PBO C17 C17 C 0 1 Y N N -2.955 -2.433 1.568 -0.597 0.001 -3.300 C17 PBO 8 PBO "N1'" N1* N 0 1 Y N N -4.177 -2.117 1.119 -1.498 0.001 -2.336 "N1'" PBO 9 PBO C18 C18 C 0 1 Y N N -4.344 -2.061 -0.207 -1.157 -0.004 -1.065 C18 PBO 10 PBO O13 O13 O 0 1 N N N -2.586 -2.454 -3.377 1.744 -0.000 1.042 O13 PBO 11 PBO H103 3H10 H 0 0 N N N -6.359 -2.836 -5.979 -0.440 0.000 5.242 H103 PBO 12 PBO H101 1H10 H 0 0 N N N -6.761 -1.126 -5.644 -1.531 0.891 4.154 H101 PBO 13 PBO H102 2H10 H 0 0 N N N -7.048 -2.371 -4.395 -1.532 -0.888 4.153 H102 PBO 14 PBO H111 1H11 H 0 0 N N N -4.323 -2.669 -5.086 0.790 0.889 3.282 H111 PBO 15 PBO H112 2H11 H 0 0 N N N -4.575 -0.900 -5.026 0.789 -0.890 3.282 H112 PBO 16 PBO H121 1H12 H 0 0 N N N -5.199 -0.943 -2.738 -1.112 -0.889 1.690 H121 PBO 17 PBO H122 2H12 H 0 0 N N N -5.600 -2.679 -2.775 -1.111 0.891 1.691 H122 PBO 18 PBO H15 H15 H 0 1 N N N -1.255 -2.835 -1.346 2.220 -0.000 -1.443 H15 PBO 19 PBO H16 H16 H 0 1 N N N -0.899 -2.951 1.157 1.483 0.000 -3.813 H16 PBO 20 PBO H17 H17 H 0 1 N N N -2.841 -2.474 2.651 -0.921 0.001 -4.330 H17 PBO 21 PBO H18 H18 H 0 1 N N N -5.348 -1.803 -0.536 -1.924 -0.004 -0.305 H18 PBO 22 # 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 PBO C10 C11 SING N N 1 PBO C10 H103 SING N N 2 PBO C10 H101 SING N N 3 PBO C10 H102 SING N N 4 PBO C11 C12 SING N N 5 PBO C11 H111 SING N N 6 PBO C11 H112 SING N N 7 PBO C12 C13 SING N N 8 PBO C12 H121 SING N N 9 PBO C12 H122 SING N N 10 PBO C13 C14 SING N N 11 PBO C13 O13 DOUB N N 12 PBO C14 C15 DOUB Y N 13 PBO C14 C18 SING Y N 14 PBO C15 C16 SING Y N 15 PBO C15 H15 SING N N 16 PBO C16 C17 DOUB Y N 17 PBO C16 H16 SING N N 18 PBO C17 "N1'" SING Y N 19 PBO C17 H17 SING N N 20 PBO "N1'" C18 DOUB Y N 21 PBO C18 H18 SING N N 22 # 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 PBO SMILES ACDLabs 10.04 "O=C(c1cccnc1)CCC" PBO SMILES_CANONICAL CACTVS 3.341 "CCCC(=O)c1cccnc1" PBO SMILES CACTVS 3.341 "CCCC(=O)c1cccnc1" PBO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC(=O)c1cccnc1" PBO SMILES "OpenEye OEToolkits" 1.5.0 "CCCC(=O)c1cccnc1" PBO InChI InChI 1.03 "InChI=1S/C9H11NO/c1-2-4-9(11)8-5-3-6-10-7-8/h3,5-7H,2,4H2,1H3" PBO InChIKey InChI 1.03 JORUAYHMUWRFNM-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 PBO "SYSTEMATIC NAME" ACDLabs 10.04 1-pyridin-3-ylbutan-1-one PBO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-pyridin-3-ylbutan-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 PBO "Create component" 2003-07-15 RCSB PBO "Modify descriptor" 2011-06-04 RCSB #