data_RTM # _chem_comp.id RTM _chem_comp.name "3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide" _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 2011-05-04 _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 RTM _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 3RTM _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 RTM N1 N1 N 0 1 Y N N 67.229 50.038 7.413 -3.808 1.526 -0.267 N1 RTM 1 RTM N3 N3 N 0 1 N N N 70.256 46.541 8.213 2.770 -0.089 -0.385 N3 RTM 2 RTM C4 C4 C 0 1 Y N N 68.113 49.832 10.944 -5.002 -1.898 0.204 C4 RTM 3 RTM C5 C5 C 0 1 Y N N 67.743 49.442 9.650 -4.148 -0.785 0.212 C5 RTM 4 RTM C6 C6 C 0 1 Y N N 67.585 50.405 8.649 -4.617 0.461 -0.271 C6 RTM 5 RTM C7 C7 C 0 1 Y N N 67.003 48.750 7.091 -2.572 1.443 0.179 C7 RTM 6 RTM C8 C8 C 0 1 Y N N 67.143 47.710 8.053 -2.048 0.238 0.670 C8 RTM 7 RTM C10 C10 C 0 1 N N N 66.908 46.172 7.828 -0.629 0.181 1.173 C10 RTM 8 RTM C13 C13 C 0 1 N N N 70.364 45.782 9.485 2.500 -0.143 -1.824 C13 RTM 9 RTM C15 C15 C 0 1 N N N 71.130 48.791 8.852 4.797 -1.456 -0.344 C15 RTM 10 RTM C17 C17 C 0 1 N N N 72.484 50.012 7.039 7.029 -0.334 -0.402 C17 RTM 11 RTM C16 C16 C 0 1 N N N 71.355 50.114 8.103 6.238 -1.514 0.167 C16 RTM 12 RTM C18 C18 C 0 1 N N N 72.627 48.658 6.285 6.381 0.977 0.047 C18 RTM 13 RTM C19 C19 C 0 1 N N N 72.429 47.435 7.192 4.940 1.035 -0.464 C19 RTM 14 RTM C14 C14 C 0 1 N N N 71.066 47.692 7.787 4.150 -0.145 0.105 C14 RTM 15 RTM C12 C12 C 0 1 N N N 69.263 46.275 7.367 1.748 0.012 0.489 C12 RTM 16 RTM O1 O1 O 0 1 N N N 69.100 46.913 6.320 1.972 0.056 1.680 O1 RTM 17 RTM C11 C11 C 0 1 N N N 68.197 45.301 7.786 0.329 0.069 -0.014 C11 RTM 18 RTM C9 C9 C 0 1 Y N N 67.521 48.100 9.347 -2.825 -0.881 0.691 C9 RTM 19 RTM C1 C1 C 0 1 Y N N 68.330 51.191 11.222 -6.274 -1.768 -0.266 C1 RTM 20 RTM C2 C2 C 0 1 Y N N 68.174 52.151 10.221 -6.738 -0.544 -0.742 C2 RTM 21 RTM C3 C3 C 0 1 Y N N 67.807 51.745 8.940 -5.936 0.556 -0.749 C3 RTM 22 RTM N2 N2 N 0 1 N N N 66.651 48.516 5.825 -1.769 2.574 0.164 N2 RTM 23 RTM H4 H4 H 0 1 N N N 68.230 49.092 11.722 -4.654 -2.852 0.570 H4 RTM 24 RTM H10 H10 H 0 1 N N N 66.287 45.806 8.659 -0.406 1.088 1.735 H10 RTM 25 RTM H10A H10A H 0 0 N N N 66.395 46.052 6.862 -0.508 -0.687 1.821 H10A RTM 26 RTM H13 H13 H 0 1 N N N 71.238 46.136 10.051 2.374 -1.181 -2.131 H13 RTM 27 RTM H13A H13A H 0 0 N N N 69.454 45.937 10.083 1.589 0.414 -2.044 H13A RTM 28 RTM H13B H13B H 0 0 N N N 70.480 44.711 9.264 3.336 0.298 -2.367 H13B RTM 29 RTM H15 H15 H 0 1 N N N 70.191 48.828 9.423 4.795 -1.509 -1.433 H15 RTM 30 RTM H15A H15A H 0 0 N N N 71.957 48.600 9.552 4.234 -2.297 0.061 H15A RTM 31 RTM H17 H17 H 0 1 N N N 73.435 50.192 7.561 8.056 -0.375 -0.038 H17 RTM 32 RTM H17A H17A H 0 0 N N N 72.282 50.783 6.281 7.027 -0.387 -1.491 H17A RTM 33 RTM H16 H16 H 0 1 N N N 70.420 50.389 7.593 6.240 -1.462 1.256 H16 RTM 34 RTM H16A H16A H 0 0 N N N 71.635 50.886 8.835 6.700 -2.449 -0.153 H16A RTM 35 RTM H18 H18 H 0 1 N N N 71.866 48.624 5.491 6.383 1.030 1.135 H18 RTM 36 RTM H18A H18A H 0 0 N N N 73.639 48.608 5.856 6.944 1.818 -0.359 H18A RTM 37 RTM H19 H19 H 0 1 N N N 72.458 46.493 6.624 4.479 1.970 -0.145 H19 RTM 38 RTM H19A H19A H 0 0 N N N 73.208 47.367 7.965 4.938 0.983 -1.553 H19A RTM 39 RTM H14 H14 H 0 1 N N N 70.487 48.038 6.918 4.151 -0.092 1.193 H14 RTM 40 RTM H11 H11 H 0 1 N N N 68.418 44.859 8.769 0.106 -0.838 -0.576 H11 RTM 41 RTM H11A H11A H 0 0 N N N 68.102 44.473 7.068 0.208 0.937 -0.662 H11A RTM 42 RTM H9 H9 H 0 1 N N N 67.641 47.352 10.117 -2.438 -1.817 1.066 H9 RTM 43 RTM H1 H1 H 0 1 N N N 68.620 51.495 12.217 -6.931 -2.626 -0.271 H1 RTM 44 RTM H2 H2 H 0 1 N N N 68.336 53.197 10.437 -7.750 -0.466 -1.110 H2 RTM 45 RTM H3 H3 H 0 1 N N N 67.693 52.484 8.161 -6.311 1.498 -1.121 H3 RTM 46 RTM HN2 HN2 H 0 1 N N N 66.618 49.380 5.323 -2.119 3.413 -0.174 HN2 RTM 47 RTM HN2A HN2A H 0 0 N N N 67.322 47.909 5.399 -0.856 2.525 0.490 HN2A RTM 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 RTM C7 N1 DOUB Y N 1 RTM N1 C6 SING Y N 2 RTM C12 N3 SING N N 3 RTM C14 N3 SING N N 4 RTM N3 C13 SING N N 5 RTM C5 C4 SING Y N 6 RTM C4 C1 DOUB Y N 7 RTM C4 H4 SING N N 8 RTM C6 C5 DOUB Y N 9 RTM C9 C5 SING Y N 10 RTM C6 C3 SING Y N 11 RTM N2 C7 SING N N 12 RTM C7 C8 SING Y N 13 RTM C10 C8 SING N N 14 RTM C8 C9 DOUB Y N 15 RTM C11 C10 SING N N 16 RTM C10 H10 SING N N 17 RTM C10 H10A SING N N 18 RTM C13 H13 SING N N 19 RTM C13 H13A SING N N 20 RTM C13 H13B SING N N 21 RTM C14 C15 SING N N 22 RTM C16 C15 SING N N 23 RTM C15 H15 SING N N 24 RTM C15 H15A SING N N 25 RTM C18 C17 SING N N 26 RTM C17 C16 SING N N 27 RTM C17 H17 SING N N 28 RTM C17 H17A SING N N 29 RTM C16 H16 SING N N 30 RTM C16 H16A SING N N 31 RTM C18 C19 SING N N 32 RTM C18 H18 SING N N 33 RTM C18 H18A SING N N 34 RTM C19 C14 SING N N 35 RTM C19 H19 SING N N 36 RTM C19 H19A SING N N 37 RTM C14 H14 SING N N 38 RTM O1 C12 DOUB N N 39 RTM C12 C11 SING N N 40 RTM C11 H11 SING N N 41 RTM C11 H11A SING N N 42 RTM C9 H9 SING N N 43 RTM C2 C1 SING Y N 44 RTM C1 H1 SING N N 45 RTM C3 C2 DOUB Y N 46 RTM C2 H2 SING N N 47 RTM C3 H3 SING N N 48 RTM N2 HN2 SING N N 49 RTM N2 HN2A 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 RTM SMILES ACDLabs 12.01 "O=C(N(C1CCCCC1)C)CCc2cc3ccccc3nc2N" RTM SMILES_CANONICAL CACTVS 3.370 "CN(C1CCCCC1)C(=O)CCc2cc3ccccc3nc2N" RTM SMILES CACTVS 3.370 "CN(C1CCCCC1)C(=O)CCc2cc3ccccc3nc2N" RTM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CN(C1CCCCC1)C(=O)CCc2cc3ccccc3nc2N" RTM SMILES "OpenEye OEToolkits" 1.7.2 "CN(C1CCCCC1)C(=O)CCc2cc3ccccc3nc2N" RTM InChI InChI 1.03 "InChI=1S/C19H25N3O/c1-22(16-8-3-2-4-9-16)18(23)12-11-15-13-14-7-5-6-10-17(14)21-19(15)20/h5-7,10,13,16H,2-4,8-9,11-12H2,1H3,(H2,20,21)" RTM InChIKey InChI 1.03 GRFOHUBBUMAJMM-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 RTM "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide" RTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(2-azanylquinolin-3-yl)-N-cyclohexyl-N-methyl-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 RTM "Create component" 2011-05-04 RCSB RTM "Modify aromatic_flag" 2011-06-04 RCSB RTM "Modify descriptor" 2011-06-04 RCSB #