data_AN5 # _chem_comp.id AN5 _chem_comp.name 5-amino-1-pyridin-3-ylpentan-1-one _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-09 _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 178.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AN5 _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 2WNL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AN5 C11 C11 C 0 1 Y N N 70.342 34.218 8.830 -2.805 -1.089 0.009 C11 AN5 1 AN5 C12 C12 C 0 1 Y N N 69.331 33.578 8.123 -4.090 -0.577 0.009 C12 AN5 2 AN5 C13 C13 C 0 1 Y N N 69.526 32.249 7.743 -4.273 0.794 0.001 C13 AN5 3 AN5 N11 N11 N 0 1 Y N N 70.657 31.582 8.056 -3.244 1.620 -0.007 N11 AN5 4 AN5 C14 C14 C 0 1 Y N N 71.630 32.183 8.742 -2.002 1.185 -0.007 C14 AN5 5 AN5 C15 C15 C 0 1 Y N N 71.510 33.524 9.145 -1.731 -0.187 0.001 C15 AN5 6 AN5 C16 C16 C 0 1 N N N 72.626 34.208 9.911 -0.343 -0.676 0.001 C16 AN5 7 AN5 C17 C17 C 0 1 N N N 73.655 33.282 10.557 0.801 0.305 -0.008 C17 AN5 8 AN5 C18 C18 C 0 1 N N N 74.865 33.893 11.271 2.127 -0.458 -0.007 C18 AN5 9 AN5 O11 O11 O 0 1 N N N 72.675 35.441 9.978 -0.119 -1.868 0.007 O11 AN5 10 AN5 C10 C10 C 0 1 N N N 76.356 32.235 9.965 4.615 -0.225 -0.014 C10 AN5 11 AN5 N12 N12 N 0 1 N N N 77.730 31.786 9.811 5.730 0.731 -0.023 N12 AN5 12 AN5 C1 C1 C 0 1 N N N 76.100 32.963 11.297 3.289 0.538 -0.016 C1 AN5 13 AN5 H11 H11 H 0 1 N N N 70.224 35.248 9.134 -2.633 -2.155 0.020 H11 AN5 14 AN5 H12 H12 H 0 1 N N N 68.417 34.096 7.874 -4.942 -1.242 0.015 H12 AN5 15 AN5 H13 H13 H 0 1 N N N 68.753 31.742 7.185 -5.276 1.195 0.001 H13 AN5 16 AN5 H14 H14 H 0 1 N N N 72.524 31.631 8.992 -1.186 1.892 -0.014 H14 AN5 17 AN5 H171 H171 H 0 0 N N N 73.113 32.696 11.313 0.741 0.926 -0.902 H171 AN5 18 AN5 H172 H172 H 0 0 N N N 74.092 32.734 9.709 0.745 0.937 0.878 H172 AN5 19 AN5 H181 H181 H 0 0 N N N 75.143 34.817 10.744 2.188 -1.079 0.887 H181 AN5 20 AN5 H182 H182 H 0 0 N N N 74.570 34.073 12.315 2.184 -1.090 -0.893 H182 AN5 21 AN5 H11C H11C H 0 0 N N N 76.984 33.576 11.526 3.228 1.159 -0.909 H11C AN5 22 AN5 H12C H12C H 0 0 N N N 75.907 32.190 12.056 3.233 1.170 0.871 H12C AN5 23 AN5 H101 H101 H 0 0 N N N 76.127 32.930 9.144 4.672 -0.857 -0.900 H101 AN5 24 AN5 H102 H102 H 0 0 N N N 75.715 31.341 9.951 4.676 -0.846 0.880 H102 AN5 25 AN5 H121 H121 H 0 0 N N N 77.941 31.683 8.839 5.664 1.370 0.755 H121 AN5 26 AN5 H122 H122 H 0 0 N N N 78.348 32.460 10.216 6.618 0.251 -0.022 H122 AN5 27 # 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 AN5 C11 C12 SING Y N 1 AN5 C11 C15 DOUB Y N 2 AN5 C12 C13 DOUB Y N 3 AN5 C13 N11 SING Y N 4 AN5 N11 C14 DOUB Y N 5 AN5 C14 C15 SING Y N 6 AN5 C15 C16 SING N N 7 AN5 C16 C17 SING N N 8 AN5 C16 O11 DOUB N N 9 AN5 C17 C18 SING N N 10 AN5 C18 C1 SING N N 11 AN5 C10 N12 SING N N 12 AN5 C10 C1 SING N N 13 AN5 C11 H11 SING N N 14 AN5 C12 H12 SING N N 15 AN5 C13 H13 SING N N 16 AN5 C14 H14 SING N N 17 AN5 C17 H171 SING N N 18 AN5 C17 H172 SING N N 19 AN5 C18 H181 SING N N 20 AN5 C18 H182 SING N N 21 AN5 C1 H11C SING N N 22 AN5 C1 H12C SING N N 23 AN5 C10 H101 SING N N 24 AN5 C10 H102 SING N N 25 AN5 N12 H121 SING N N 26 AN5 N12 H122 SING N N 27 # 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 AN5 SMILES ACDLabs 10.04 "O=C(c1cccnc1)CCCCN" AN5 SMILES_CANONICAL CACTVS 3.352 "NCCCCC(=O)c1cccnc1" AN5 SMILES CACTVS 3.352 "NCCCCC(=O)c1cccnc1" AN5 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cnc1)C(=O)CCCCN" AN5 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(cnc1)C(=O)CCCCN" AN5 InChI InChI 1.03 "InChI=1S/C10H14N2O/c11-6-2-1-5-10(13)9-4-3-7-12-8-9/h3-4,7-8H,1-2,5-6,11H2" AN5 InChIKey InChI 1.03 GSEJHUSUJYZWBW-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 AN5 "SYSTEMATIC NAME" ACDLabs 10.04 5-amino-1-pyridin-3-ylpentan-1-one AN5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 5-amino-1-pyridin-3-yl-pentan-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 AN5 "Create component" 2009-07-09 EBI AN5 "Modify aromatic_flag" 2011-06-04 RCSB AN5 "Modify descriptor" 2011-06-04 RCSB #