data_3RU # _chem_comp.id 3RU _chem_comp.name "3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-05 _chem_comp.pdbx_modified_date 2011-08-26 _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 311.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RU _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 3RU1 _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 3RU C4 C4 C 0 1 Y N N 68.321 49.421 11.316 -5.154 -1.706 1.082 C4 3RU 1 3RU C5 C5 C 0 1 Y N N 67.787 49.086 10.076 -4.374 -0.690 0.507 C5 3RU 2 3RU C6 C6 C 0 1 Y N N 67.540 50.074 9.134 -4.856 0.002 -0.631 C6 3RU 3 3RU C8 C8 C 0 1 Y N N 66.740 48.483 7.610 -2.943 1.302 -0.689 C8 3RU 4 3RU C10 C10 C 0 1 Y N N 67.497 47.762 9.771 -3.117 -0.341 1.042 C10 3RU 5 3RU C13 C13 C 0 1 N N N 67.852 45.289 7.561 0.037 0.410 0.130 C13 3RU 6 3RU C17 C17 C 0 1 N N N 71.441 46.502 7.877 3.821 0.753 0.600 C17 3RU 7 3RU C20 C20 C 0 1 N N N 70.945 50.114 6.756 7.386 -0.035 -0.621 C20 3RU 8 3RU C21 C21 C 0 1 N N N 71.363 50.853 8.035 7.325 -1.556 -0.459 C21 3RU 9 3RU C22 C22 C 0 1 N N N 72.342 50.065 8.902 5.959 -2.063 -0.925 C22 3RU 10 3RU C19 C19 C 0 1 N N N 70.554 48.670 7.036 6.286 0.613 0.222 C19 3RU 11 3RU C23 C23 C 0 1 N N N 71.866 48.632 9.107 4.859 -1.415 -0.082 C23 3RU 12 3RU C18 C18 C 0 1 N N N 71.711 47.989 7.738 4.920 0.105 -0.244 C18 3RU 13 3RU N15 N15 N 0 1 N N N 70.095 46.172 7.383 2.509 0.360 0.078 N15 3RU 14 3RU C14 C14 C 0 1 N N N 69.201 45.622 8.198 1.386 0.814 0.667 C14 3RU 15 3RU O16 O16 O 0 1 N N N 69.432 45.374 9.381 1.460 1.548 1.630 O16 3RU 16 3RU C12 C12 C 0 1 N N N 66.674 45.971 8.263 -1.063 1.058 0.973 C12 3RU 17 3RU C9 C9 C 0 1 Y N N 66.967 47.446 8.525 -2.412 0.654 0.436 C9 3RU 18 3RU C1 C1 C 0 1 Y N N 68.605 50.749 11.615 -6.364 -2.015 0.538 C1 3RU 19 3RU C2 C2 C 0 1 Y N N 68.361 51.737 10.669 -6.841 -1.333 -0.578 C2 3RU 20 3RU C3 C3 C 0 1 Y N N 67.828 51.399 9.432 -6.108 -0.346 -1.164 C3 3RU 21 3RU N7 N7 N 0 1 Y N N 67.029 49.754 7.937 -4.118 0.972 -1.184 N7 3RU 22 3RU N11 N11 N 0 1 N N N 66.233 48.226 6.400 -2.213 2.314 -1.295 N11 3RU 23 3RU H4 H4 H 0 1 N N N 68.515 48.650 12.047 -4.794 -2.242 1.947 H4 3RU 24 3RU H10 H10 H 0 1 N N N 67.682 46.984 10.497 -2.724 -0.850 1.909 H10 3RU 25 3RU H13 H13 H 0 1 N N N 67.872 45.625 6.514 -0.056 0.741 -0.905 H13 3RU 26 3RU H13A H13A H 0 0 N N N 67.703 44.200 7.615 -0.062 -0.674 0.175 H13A 3RU 27 3RU H17 H17 H 0 1 N N N 71.514 46.221 8.938 3.914 0.422 1.634 H17 3RU 28 3RU H17A H17A H 0 0 N N N 72.186 45.945 7.291 3.920 1.837 0.555 H17A 3RU 29 3RU H20 H20 H 0 1 N N N 71.792 50.120 6.054 8.359 0.326 -0.289 H20 3RU 30 3RU H20A H20A H 0 0 N N N 70.081 50.634 6.316 7.240 0.224 -1.670 H20A 3RU 31 3RU H21 H21 H 0 1 N N N 71.847 51.796 7.743 8.108 -2.017 -1.060 H21 3RU 32 3RU H21A H21A H 0 0 N N N 70.458 51.047 8.630 7.470 -1.815 0.590 H21A 3RU 33 3RU H22 H22 H 0 1 N N N 73.323 50.047 8.405 5.813 -1.804 -1.974 H22 3RU 34 3RU H22A H22A H 0 0 N N N 72.425 50.557 9.883 5.915 -3.146 -0.809 H22A 3RU 35 3RU H19 H19 H 0 1 N N N 69.660 48.643 7.677 6.432 0.353 1.271 H19 3RU 36 3RU H19A H19A H 0 0 N N N 70.335 48.153 6.090 6.330 1.696 0.107 H19A 3RU 37 3RU H23 H23 H 0 1 N N N 72.602 48.073 9.703 3.886 -1.777 -0.413 H23 3RU 38 3RU H23A H23A H 0 0 N N N 70.901 48.628 9.635 5.004 -1.675 0.967 H23A 3RU 39 3RU H18 H18 H 0 1 N N N 72.636 48.107 7.155 4.775 0.364 -1.292 H18 3RU 40 3RU HN15 HN15 H 0 0 N N N 69.852 46.362 6.432 2.450 -0.227 -0.692 HN15 3RU 41 3RU H12 H12 H 0 1 N N N 65.783 45.893 7.622 -0.970 0.728 2.008 H12 3RU 42 3RU H12A H12A H 0 0 N N N 66.492 45.468 9.224 -0.964 2.143 0.928 H12A 3RU 43 3RU H1 H1 H 0 1 N N N 69.014 51.012 12.579 -6.961 -2.800 0.979 H1 3RU 44 3RU H2 H2 H 0 1 N N N 68.586 52.769 10.896 -7.804 -1.597 -0.991 H2 3RU 45 3RU H3 H3 H 0 1 N N N 67.637 52.169 8.700 -6.491 0.171 -2.031 H3 3RU 46 3RU HN11 HN11 H 0 0 N N N 66.140 49.080 5.889 -2.570 2.770 -2.073 HN11 3RU 47 3RU HN1A HN1A H 0 0 N N N 66.845 47.607 5.907 -1.346 2.566 -0.940 HN1A 3RU 48 # 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 3RU C5 C4 DOUB Y N 1 3RU C4 C1 SING Y N 2 3RU C4 H4 SING N N 3 3RU C6 C5 SING Y N 4 3RU C10 C5 SING Y N 5 3RU N7 C6 SING Y N 6 3RU C6 C3 DOUB Y N 7 3RU N11 C8 SING N N 8 3RU C8 N7 DOUB Y N 9 3RU C8 C9 SING Y N 10 3RU C9 C10 DOUB Y N 11 3RU C10 H10 SING N N 12 3RU C13 C14 SING N N 13 3RU C13 C12 SING N N 14 3RU C13 H13 SING N N 15 3RU C13 H13A SING N N 16 3RU N15 C17 SING N N 17 3RU C18 C17 SING N N 18 3RU C17 H17 SING N N 19 3RU C17 H17A SING N N 20 3RU C20 C19 SING N N 21 3RU C20 C21 SING N N 22 3RU C20 H20 SING N N 23 3RU C20 H20A SING N N 24 3RU C21 C22 SING N N 25 3RU C21 H21 SING N N 26 3RU C21 H21A SING N N 27 3RU C22 C23 SING N N 28 3RU C22 H22 SING N N 29 3RU C22 H22A SING N N 30 3RU C19 C18 SING N N 31 3RU C19 H19 SING N N 32 3RU C19 H19A SING N N 33 3RU C18 C23 SING N N 34 3RU C23 H23 SING N N 35 3RU C23 H23A SING N N 36 3RU C18 H18 SING N N 37 3RU N15 C14 SING N N 38 3RU N15 HN15 SING N N 39 3RU C14 O16 DOUB N N 40 3RU C12 C9 SING N N 41 3RU C12 H12 SING N N 42 3RU C12 H12A SING N N 43 3RU C2 C1 DOUB Y N 44 3RU C1 H1 SING N N 45 3RU C3 C2 SING Y N 46 3RU C2 H2 SING N N 47 3RU C3 H3 SING N N 48 3RU N11 HN11 SING N N 49 3RU N11 HN1A SING N N 50 # 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 3RU SMILES ACDLabs 12.01 "O=C(NCC1CCCCC1)CCc2cc3ccccc3nc2N" 3RU SMILES_CANONICAL CACTVS 3.370 "Nc1nc2ccccc2cc1CCC(=O)NCC3CCCCC3" 3RU SMILES CACTVS 3.370 "Nc1nc2ccccc2cc1CCC(=O)NCC3CCCCC3" 3RU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)cc(c(n2)N)CCC(=O)NCC3CCCCC3" 3RU SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)cc(c(n2)N)CCC(=O)NCC3CCCCC3" 3RU InChI InChI 1.03 "InChI=1S/C19H25N3O/c20-19-16(12-15-8-4-5-9-17(15)22-19)10-11-18(23)21-13-14-6-2-1-3-7-14/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2,(H2,20,22)(H,21,23)" 3RU InChIKey InChI 1.03 YOUIXYWUUXULRM-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 3RU "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide" 3RU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(2-azanylquinolin-3-yl)-N-(cyclohexylmethyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3RU "Create component" 2011-05-05 RCSB 3RU "Modify aromatic_flag" 2011-06-04 RCSB 3RU "Modify descriptor" 2011-06-04 RCSB #