data_09O # _chem_comp.id 09O _chem_comp.name "1-(pyridin-3-yl)-1,4-diazepane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-07 _chem_comp.pdbx_modified_date 2011-12-09 _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 177.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 09O _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 3U8J _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 09O C1 C1 C 0 1 N N N -1.237 14.256 10.203 -0.973 0.921 -0.728 C1 09O 1 09O C2 C2 C 0 1 N N N -2.087 14.845 9.045 -2.183 1.584 -0.039 C2 09O 2 09O N1 N1 N 0 1 N N N -2.318 13.924 7.902 -3.315 0.761 -0.057 N1 09O 3 09O C3 C3 C 0 1 N N N -1.236 13.860 6.889 -3.141 -0.519 0.664 C3 09O 4 09O C4 C4 C 0 1 N N N -0.079 12.954 7.345 -2.391 -1.474 -0.231 C4 09O 5 09O C5 C5 C 0 1 N N N 0.565 13.448 8.649 -0.874 -1.417 0.006 C5 09O 6 09O N2 N2 N 0 1 N N N -0.294 13.191 9.817 -0.378 -0.032 0.183 N2 09O 7 09O C6 C6 C 0 1 Y N N -0.026 9.846 12.263 3.736 0.019 -0.015 C6 09O 8 09O N3 N3 N 0 1 Y N N -0.497 11.007 12.776 3.067 -1.110 -0.146 N3 09O 9 09O C7 C7 C 0 1 Y N N -0.571 12.079 11.960 1.751 -1.149 -0.086 C7 09O 10 09O C8 C8 C 0 1 Y N N -0.175 12.070 10.591 1.017 0.013 0.120 C8 09O 11 09O C9 C9 C 0 1 Y N N 0.322 10.837 10.086 1.693 1.222 0.262 C9 09O 12 09O C10 C10 C 0 1 Y N N 0.399 9.710 10.931 3.077 1.215 0.197 C10 09O 13 09O H1 H1 H 0 1 N N N -0.649 15.079 10.634 -1.302 0.407 -1.630 H1 09O 14 09O H2 H2 H 0 1 N N N -1.932 13.831 10.942 -0.238 1.684 -0.989 H2 09O 15 09O H3 H3 H 0 1 N N N -1.558 15.729 8.659 -1.923 1.807 0.996 H3 09O 16 09O H4 H4 H 0 1 N N N -3.070 15.117 9.458 -2.416 2.516 -0.554 H4 09O 17 09O H5 H5 H 0 1 N N N -3.147 14.231 7.434 -3.632 0.603 -1.002 H5 09O 18 09O H7 H7 H 0 1 N N N -0.846 14.875 6.725 -2.572 -0.350 1.578 H7 09O 19 09O H8 H8 H 0 1 N N N -1.652 13.457 5.954 -4.118 -0.937 0.908 H8 09O 20 09O H9 H9 H 0 1 N N N -0.472 11.940 7.510 -2.741 -2.488 -0.038 H9 09O 21 09O H10 H10 H 0 1 N N N 0.689 12.943 6.557 -2.597 -1.221 -1.271 H10 09O 22 09O H11 H11 H 0 1 N N N 1.520 12.921 8.792 -0.633 -1.994 0.899 H11 09O 23 09O H12 H12 H 0 1 N N N 0.736 14.532 8.569 -0.366 -1.865 -0.849 H12 09O 24 09O H13 H13 H 0 1 N N N 0.025 8.982 12.909 4.814 0.008 -0.071 H13 09O 25 09O H14 H14 H 0 1 N N N -0.954 13.002 12.370 1.238 -2.092 -0.197 H14 09O 26 09O H15 H15 H 0 1 N N N 0.640 10.763 9.057 1.151 2.143 0.423 H15 09O 27 09O H16 H16 H 0 1 N N N 0.775 8.767 10.563 3.633 2.134 0.303 H16 09O 28 # 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 09O C3 C4 SING N N 1 09O C3 N1 SING N N 2 09O C4 C5 SING N N 3 09O N1 C2 SING N N 4 09O C5 N2 SING N N 5 09O C2 C1 SING N N 6 09O N2 C1 SING N N 7 09O N2 C8 SING N N 8 09O C9 C8 DOUB Y N 9 09O C9 C10 SING Y N 10 09O C8 C7 SING Y N 11 09O C10 C6 DOUB Y N 12 09O C7 N3 DOUB Y N 13 09O C6 N3 SING Y N 14 09O C1 H1 SING N N 15 09O C1 H2 SING N N 16 09O C2 H3 SING N N 17 09O C2 H4 SING N N 18 09O N1 H5 SING N N 19 09O C3 H7 SING N N 20 09O C3 H8 SING N N 21 09O C4 H9 SING N N 22 09O C4 H10 SING N N 23 09O C5 H11 SING N N 24 09O C5 H12 SING N N 25 09O C6 H13 SING N N 26 09O C7 H14 SING N N 27 09O C9 H15 SING N N 28 09O C10 H16 SING N N 29 # 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 09O SMILES ACDLabs 12.01 "n1cc(ccc1)N2CCCNCC2" 09O InChI InChI 1.03 "InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2" 09O InChIKey InChI 1.03 JBOVXXZNZSULJJ-UHFFFAOYSA-N 09O SMILES_CANONICAL CACTVS 3.370 "C1CNCCN(C1)c2cccnc2" 09O SMILES CACTVS 3.370 "C1CNCCN(C1)c2cccnc2" 09O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(cnc1)N2CCCNCC2" 09O SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(cnc1)N2CCCNCC2" # 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 09O "SYSTEMATIC NAME" ACDLabs 12.01 "1-(pyridin-3-yl)-1,4-diazepane" 09O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 1-pyridin-3-yl-1,4-diazepane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 09O "Create component" 2011-11-07 RCSB #