data_09Q # _chem_comp.id 09Q _chem_comp.name "1-(5-phenylpyridin-3-yl)-1,4-diazepane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 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 253.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 09Q _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 3U8L _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 09Q C1 C1 C 0 1 Y N N -8.165 27.716 31.991 2.865 -0.047 0.015 C1 09Q 1 09Q C2 C2 C 0 1 Y N N -8.306 28.348 30.732 2.873 -1.428 0.205 C2 09Q 2 09Q C3 C3 C 0 1 Y N N -9.450 29.108 30.417 4.071 -2.113 0.215 C3 09Q 3 09Q C4 C4 C 0 1 Y N N -10.480 29.229 31.366 5.262 -1.433 0.038 C4 09Q 4 09Q C5 C5 C 0 1 Y N N -10.358 28.592 32.615 5.260 -0.063 -0.151 C5 09Q 5 09Q C6 C6 C 0 1 Y N N -9.216 27.831 32.928 4.067 0.632 -0.170 C6 09Q 6 09Q C7 C7 C 0 1 Y N N -4.790 25.237 32.514 -0.735 2.138 -0.033 C7 09Q 7 09Q C8 C8 C 0 1 Y N N -5.777 27.312 32.818 1.563 2.075 -0.192 C8 09Q 8 09Q C9 C9 C 0 1 Y N N -6.989 26.876 32.241 1.580 0.695 0.003 C9 09Q 9 09Q C10 C10 C 0 1 Y N N -7.028 25.565 31.745 0.370 0.021 0.177 C10 09Q 10 09Q C11 C11 C 0 1 Y N N -5.939 24.684 31.883 -0.806 0.763 0.162 C11 09Q 11 09Q C12 C12 C 0 1 N N N -7.379 22.716 31.330 -3.088 1.066 0.292 C12 09Q 12 09Q C13 C13 C 0 1 N N N -7.977 22.915 29.933 -4.436 0.423 0.689 C13 09Q 13 09Q C14 C14 C 0 1 N N N -7.469 21.873 28.917 -4.936 -0.414 -0.460 C14 09Q 14 09Q C15 C15 C 0 1 N N N -5.354 21.336 30.158 -3.116 -2.011 0.069 C15 09Q 15 09Q C16 C16 C 0 1 N N N -4.948 22.479 31.118 -2.193 -1.009 -0.578 C16 09Q 16 09Q N1 N1 N 0 1 N N N -6.067 23.383 31.460 -2.041 0.136 0.342 N1 09Q 17 09Q N2 N2 N 0 1 N N N -5.993 21.798 28.902 -4.516 -1.831 -0.367 N2 09Q 18 09Q N3 N3 N 0 1 Y N N -4.701 26.503 32.976 0.425 2.739 -0.204 N3 09Q 19 09Q H1 H1 H 0 1 N N N -7.521 28.246 29.998 1.944 -1.960 0.345 H1 09Q 20 09Q H2 H2 H 0 1 N N N -9.535 29.593 29.456 4.078 -3.183 0.363 H2 09Q 21 09Q H3 H3 H 0 1 N N N -11.362 29.809 31.137 6.197 -1.973 0.047 H3 09Q 22 09Q H4 H4 H 0 1 N N N -11.150 28.688 33.342 6.193 0.464 -0.288 H4 09Q 23 09Q H5 H5 H 0 1 N N N -9.143 27.335 33.885 4.066 1.701 -0.322 H5 09Q 24 09Q H6 H6 H 0 1 N N N -3.927 24.599 32.632 -1.645 2.720 -0.050 H6 09Q 25 09Q H7 H7 H 0 1 N N N -5.704 28.337 33.149 2.492 2.605 -0.336 H7 09Q 26 09Q H8 H8 H 0 1 N N N -7.920 25.221 31.242 0.348 -1.049 0.326 H8 09Q 27 09Q H9 H9 H 0 1 N N N -8.068 23.142 32.074 -3.166 1.460 -0.721 H9 09Q 28 09Q H10 H10 H 0 1 N N N -7.248 21.639 31.509 -2.870 1.885 0.977 H10 09Q 29 09Q H11 H11 H 0 1 N N N -7.697 23.916 29.574 -4.295 -0.208 1.566 H11 09Q 30 09Q H12 H12 H 0 1 N N N -9.071 22.825 30.007 -5.161 1.205 0.915 H12 09Q 31 09Q H13 H13 H 0 1 N N N -7.818 22.158 27.914 -6.025 -0.371 -0.479 H13 09Q 32 09Q H14 H14 H 0 1 N N N -7.870 20.886 29.192 -4.553 0.003 -1.392 H14 09Q 33 09Q H15 H15 H 0 1 N N N -6.071 20.689 30.685 -2.789 -3.016 -0.194 H15 09Q 34 09Q H16 H16 H 0 1 N N N -4.444 20.779 29.890 -3.065 -1.893 1.151 H16 09Q 35 09Q H17 H17 H 0 1 N N N -4.573 22.029 32.049 -1.220 -1.468 -0.758 H17 09Q 36 09Q H18 H18 H 0 1 N N N -4.162 23.074 30.630 -2.620 -0.669 -1.521 H18 09Q 37 09Q H19 H19 H 0 1 N N N -5.734 21.155 28.181 -5.147 -2.358 0.218 H19 09Q 38 # 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 09Q N2 C14 SING N N 1 09Q N2 C15 SING N N 2 09Q C14 C13 SING N N 3 09Q C13 C12 SING N N 4 09Q C15 C16 SING N N 5 09Q C3 C2 DOUB Y N 6 09Q C3 C4 SING Y N 7 09Q C2 C1 SING Y N 8 09Q C16 N1 SING N N 9 09Q C12 N1 SING N N 10 09Q C4 C5 DOUB Y N 11 09Q N1 C11 SING N N 12 09Q C10 C11 DOUB Y N 13 09Q C10 C9 SING Y N 14 09Q C11 C7 SING Y N 15 09Q C1 C9 SING N N 16 09Q C1 C6 DOUB Y N 17 09Q C9 C8 DOUB Y N 18 09Q C7 N3 DOUB Y N 19 09Q C5 C6 SING Y N 20 09Q C8 N3 SING Y N 21 09Q C2 H1 SING N N 22 09Q C3 H2 SING N N 23 09Q C4 H3 SING N N 24 09Q C5 H4 SING N N 25 09Q C6 H5 SING N N 26 09Q C7 H6 SING N N 27 09Q C8 H7 SING N N 28 09Q C10 H8 SING N N 29 09Q C12 H9 SING N N 30 09Q C12 H10 SING N N 31 09Q C13 H11 SING N N 32 09Q C13 H12 SING N N 33 09Q C14 H13 SING N N 34 09Q C14 H14 SING N N 35 09Q C15 H15 SING N N 36 09Q C15 H16 SING N N 37 09Q C16 H17 SING N N 38 09Q C16 H18 SING N N 39 09Q N2 H19 SING N N 40 # 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 09Q SMILES ACDLabs 12.01 "n2cc(cc(c1ccccc1)c2)N3CCCNCC3" 09Q InChI InChI 1.03 "InChI=1S/C16H19N3/c1-2-5-14(6-3-1)15-11-16(13-18-12-15)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2" 09Q InChIKey InChI 1.03 YAWZOEAWIFAGIV-UHFFFAOYSA-N 09Q SMILES_CANONICAL CACTVS 3.370 "C1CNCCN(C1)c2cncc(c2)c3ccccc3" 09Q SMILES CACTVS 3.370 "C1CNCCN(C1)c2cncc(c2)c3ccccc3" 09Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)c2cc(cnc2)N3CCCNCC3" 09Q SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)c2cc(cnc2)N3CCCNCC3" # 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 09Q "SYSTEMATIC NAME" ACDLabs 12.01 "1-(5-phenylpyridin-3-yl)-1,4-diazepane" 09Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-(5-phenylpyridin-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 09Q "Create component" 2011-11-07 RCSB #