data_5R9 # _chem_comp.id 5R9 _chem_comp.name "6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-16 _chem_comp.pdbx_modified_date 2015-12-31 _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 255.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5R9 _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 5EQP _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 5R9 N7 N1 N 0 1 N N N 33.513 36.382 37.005 3.302 -1.413 0.130 N7 5R9 1 5R9 C5 C1 C 0 1 N N N 35.691 35.190 36.830 2.006 0.337 -1.130 C5 5R9 2 5R9 C6 C2 C 0 1 N N N 34.503 35.572 37.710 2.362 -1.154 -0.986 C6 5R9 3 5R9 C2 C3 C 0 1 N N N 34.086 35.420 34.774 3.943 0.651 1.232 C2 5R9 4 5R9 C1 C4 C 0 1 N N N 33.009 35.689 35.820 4.371 -0.451 0.241 C1 5R9 5 5R9 C3 C5 C 0 1 N N N 34.732 34.044 34.931 3.033 1.614 0.616 C3 5R9 6 5R9 N4 N2 N 0 1 N N N 35.502 33.905 36.167 1.782 0.978 0.142 N4 5R9 7 5R9 C18 C6 C 0 1 N N N 34.052 37.691 36.660 3.830 -2.782 0.066 C18 5R9 8 5R9 C22 C7 C 0 1 N N N 36.790 33.280 35.906 0.693 1.960 0.053 C22 5R9 9 5R9 C23 C8 C 0 1 Y N N 37.497 32.911 37.174 -0.611 1.244 -0.191 C23 5R9 10 5R9 C26 C9 C 0 1 Y N N 36.909 32.023 38.068 -1.026 0.999 -1.498 C26 5R9 11 5R9 C27 C10 C 0 1 Y N N 37.554 31.676 39.243 -2.198 0.355 -1.753 C27 5R9 12 5R9 C28 C11 C 0 1 Y N N 38.794 32.217 39.562 -3.006 -0.072 -0.685 C28 5R9 13 5R9 C29 C12 C 0 1 Y N N 39.374 33.105 38.659 -2.581 0.179 0.643 C29 5R9 14 5R9 C30 C13 C 0 1 Y N N 38.726 33.448 37.485 -1.364 0.841 0.869 C30 5R9 15 5R9 N34 N3 N 0 1 Y N N 39.399 31.864 40.709 -4.162 -0.707 -0.905 N34 5R9 16 5R9 C35 C14 C 0 1 Y N N 40.590 32.410 40.962 -4.919 -1.108 0.088 C35 5R9 17 5R9 C36 C15 C 0 1 Y N N 41.227 33.305 40.122 -4.560 -0.893 1.416 C36 5R9 18 5R9 C37 C16 C 0 1 Y N N 40.603 33.659 38.948 -3.392 -0.250 1.712 C37 5R9 19 5R9 H2 H2 H 0 1 N N N 36.592 35.134 37.458 2.821 0.846 -1.643 H2 5R9 20 5R9 H3 H3 H 0 1 N N N 35.826 35.967 36.063 1.101 0.426 -1.732 H3 5R9 21 5R9 H4 H4 H 0 1 N N N 34.016 34.651 38.063 2.816 -1.498 -1.915 H4 5R9 22 5R9 H5 H5 H 0 1 N N N 34.875 36.144 38.573 1.446 -1.719 -0.813 H5 5R9 23 5R9 H6 H6 H 0 1 N N N 34.868 36.188 34.868 3.445 0.188 2.084 H6 5R9 24 5R9 H7 H7 H 0 1 N N N 33.629 35.482 33.775 4.830 1.176 1.584 H7 5R9 25 5R9 H8 H8 H 0 1 N N N 32.224 36.308 35.361 5.271 -0.944 0.609 H8 5R9 26 5R9 H9 H9 H 0 1 N N N 32.580 34.726 36.135 4.568 -0.008 -0.736 H9 5R9 27 5R9 H10 H10 H 0 1 N N N 33.938 33.283 34.927 2.784 2.383 1.347 H10 5R9 28 5R9 H11 H11 H 0 1 N N N 35.406 33.875 34.078 3.534 2.083 -0.231 H11 5R9 29 5R9 H13 H13 H 0 1 N N N 34.422 38.187 37.569 4.359 -2.924 -0.877 H13 5R9 30 5R9 H14 H14 H 0 1 N N N 34.880 37.570 35.946 4.517 -2.946 0.896 H14 5R9 31 5R9 H15 H15 H 0 1 N N N 33.261 38.305 36.204 3.007 -3.493 0.131 H15 5R9 32 5R9 H16 H16 H 0 1 N N N 36.630 32.369 35.310 0.631 2.520 0.986 H16 5R9 33 5R9 H17 H17 H 0 1 N N N 37.419 33.983 35.340 0.890 2.647 -0.770 H17 5R9 34 5R9 H18 H18 H 0 1 N N N 35.941 31.600 37.844 -0.409 1.325 -2.322 H18 5R9 35 5R9 H19 H19 H 0 1 N N N 37.088 30.976 39.920 -2.506 0.173 -2.772 H19 5R9 36 5R9 H20 H20 H 0 1 N N N 39.190 34.146 36.804 -1.029 1.033 1.878 H20 5R9 37 5R9 H21 H21 H 0 1 N N N 41.088 32.136 41.880 -5.845 -1.618 -0.131 H21 5R9 38 5R9 H22 H22 H 0 1 N N N 42.191 33.716 40.381 -5.205 -1.234 2.212 H22 5R9 39 5R9 H23 H23 H 0 1 N N N 41.067 34.357 38.266 -3.098 -0.075 2.736 H23 5R9 40 # 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 5R9 C2 C3 SING N N 1 5R9 C2 C1 SING N N 2 5R9 C3 N4 SING N N 3 5R9 C1 N7 SING N N 4 5R9 C22 N4 SING N N 5 5R9 C22 C23 SING N N 6 5R9 N4 C5 SING N N 7 5R9 C18 N7 SING N N 8 5R9 C5 C6 SING N N 9 5R9 N7 C6 SING N N 10 5R9 C23 C30 DOUB Y N 11 5R9 C23 C26 SING Y N 12 5R9 C30 C29 SING Y N 13 5R9 C26 C27 DOUB Y N 14 5R9 C29 C37 DOUB Y N 15 5R9 C29 C28 SING Y N 16 5R9 C37 C36 SING Y N 17 5R9 C27 C28 SING Y N 18 5R9 C28 N34 DOUB Y N 19 5R9 C36 C35 DOUB Y N 20 5R9 N34 C35 SING Y N 21 5R9 C5 H2 SING N N 22 5R9 C5 H3 SING N N 23 5R9 C6 H4 SING N N 24 5R9 C6 H5 SING N N 25 5R9 C2 H6 SING N N 26 5R9 C2 H7 SING N N 27 5R9 C1 H8 SING N N 28 5R9 C1 H9 SING N N 29 5R9 C3 H10 SING N N 30 5R9 C3 H11 SING N N 31 5R9 C18 H13 SING N N 32 5R9 C18 H14 SING N N 33 5R9 C18 H15 SING N N 34 5R9 C22 H16 SING N N 35 5R9 C22 H17 SING N N 36 5R9 C26 H18 SING N N 37 5R9 C27 H19 SING N N 38 5R9 C30 H20 SING N N 39 5R9 C35 H21 SING N N 40 5R9 C36 H22 SING N N 41 5R9 C37 H23 SING N N 42 # 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 5R9 InChI InChI 1.03 "InChI=1S/C16H21N3/c1-18-8-3-9-19(11-10-18)13-14-5-6-16-15(12-14)4-2-7-17-16/h2,4-7,12H,3,8-11,13H2,1H3" 5R9 InChIKey InChI 1.03 DIQRHBUDTKMUNJ-UHFFFAOYSA-N 5R9 SMILES_CANONICAL CACTVS 3.385 "CN1CCCN(CC1)Cc2ccc3ncccc3c2" 5R9 SMILES CACTVS 3.385 "CN1CCCN(CC1)Cc2ccc3ncccc3c2" 5R9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1CCCN(CC1)Cc2ccc3c(c2)cccn3" 5R9 SMILES "OpenEye OEToolkits" 2.0.4 "CN1CCCN(CC1)Cc2ccc3c(c2)cccn3" # 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 5R9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5R9 "Create component" 2015-11-16 RCSB 5R9 "Initial release" 2016-01-05 RCSB #