data_EC7 # _chem_comp.id EC7 _chem_comp.name "(S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H35 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-21 _chem_comp.pdbx_modified_date 2018-01-19 _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 309.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EC7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6BYB _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 EC7 C4 C1 C 0 1 N N N 16.992 51.211 -1.286 2.073 1.318 -0.583 C4 EC7 1 EC7 N1 N1 N 0 1 N N N 16.935 50.135 -0.293 1.358 0.260 0.135 N1 EC7 2 EC7 C8 C2 C 0 1 N N N 17.319 48.777 -0.677 -0.033 0.465 0.546 C8 EC7 3 EC7 N2 N2 N 0 1 N N N 16.627 43.441 -0.687 -5.113 -0.519 0.284 N2 EC7 4 EC7 C9 C3 C 0 1 N N N 16.444 47.815 -1.507 -0.967 0.043 -0.590 C9 EC7 5 EC7 C10 C4 C 0 1 N N N 16.632 48.161 -2.988 -0.589 0.796 -1.867 C10 EC7 6 EC7 C11 C5 C 0 1 N N N 14.958 47.984 -1.150 -0.835 -1.463 -0.827 C11 EC7 7 EC7 C12 C6 C 0 1 N N N 16.900 46.286 -1.276 -2.412 0.374 -0.212 C12 EC7 8 EC7 C13 C7 C 0 1 N N N 16.304 45.299 -2.275 -2.794 -0.385 1.062 C13 EC7 9 EC7 C14 C8 C 0 1 N N N 16.899 43.914 -2.045 -4.259 -0.097 1.402 C14 EC7 10 EC7 C15 C9 C 0 1 N N N 17.138 42.067 -0.503 -6.535 -0.386 0.630 C15 EC7 11 EC7 O O1 O 0 1 N N N 15.828 49.784 1.635 1.366 -1.807 0.943 O EC7 12 EC7 C3 C10 C 0 1 N N N 16.549 50.492 0.951 1.980 -0.902 0.417 C3 EC7 13 EC7 C17 C11 C 0 1 N N N 16.671 45.757 0.147 -3.348 -0.047 -1.348 C17 EC7 14 EC7 C16 C12 C 0 1 N N N 17.236 44.350 0.283 -4.797 0.230 -0.938 C16 EC7 15 EC7 H1 H1 H 0 1 N N N 16.297 52.064 -1.272 2.876 0.877 -1.174 H1 EC7 16 EC7 H2 H2 H 0 1 N N N 17.929 51.509 -1.779 1.381 1.841 -1.242 H2 EC7 17 EC7 H4 H4 H 0 1 N N N 17.521 48.250 0.267 -0.243 -0.136 1.431 H4 EC7 18 EC7 H5 H5 H 0 1 N N N 18.256 48.885 -1.244 -0.193 1.518 0.775 H5 EC7 19 EC7 H7 H7 H 0 1 N N N 16.325 49.203 -3.164 -0.598 1.868 -1.673 H7 EC7 20 EC7 H8 H8 H 0 1 N N N 17.691 48.040 -3.261 0.407 0.492 -2.187 H8 EC7 21 EC7 H9 H9 H 0 1 N N N 16.015 47.489 -3.603 -1.309 0.563 -2.653 H9 EC7 22 EC7 H10 H10 H 0 1 N N N 14.805 47.739 -0.089 -1.500 -1.763 -1.637 H10 EC7 23 EC7 H11 H11 H 0 1 N N N 14.653 49.025 -1.334 0.195 -1.699 -1.097 H11 EC7 24 EC7 H12 H12 H 0 1 N N N 14.352 47.309 -1.773 -1.104 -1.999 0.083 H12 EC7 25 EC7 H13 H13 H 0 1 N N N 17.988 46.275 -1.439 -2.507 1.446 -0.040 H13 EC7 26 EC7 H14 H14 H 0 1 N N N 16.534 45.631 -3.298 -2.661 -1.455 0.902 H14 EC7 27 EC7 H15 H15 H 0 1 N N N 15.213 45.256 -2.140 -2.159 -0.058 1.885 H15 EC7 28 EC7 H16 H16 H 0 1 N N N 16.458 43.210 -2.766 -4.388 0.971 1.575 H16 EC7 29 EC7 H17 H17 H 0 1 N N N 17.987 43.961 -2.198 -4.538 -0.647 2.300 H17 EC7 30 EC7 H18 H18 H 0 1 N N N 16.924 41.730 0.522 -7.145 -0.774 -0.186 H18 EC7 31 EC7 H19 H19 H 0 1 N N N 16.646 41.394 -1.220 -6.742 -0.950 1.539 H19 EC7 32 EC7 H20 H20 H 0 1 N N N 18.225 42.054 -0.674 -6.773 0.665 0.793 H20 EC7 33 EC7 H22 H22 H 0 1 N N N 17.173 46.421 0.866 -3.109 0.521 -2.246 H22 EC7 34 EC7 H24 H24 H 0 1 N N N 17.034 43.979 1.299 -5.467 -0.082 -1.739 H24 EC7 35 EC7 H25 H25 H 0 1 N N N 18.322 44.381 0.113 -4.924 1.297 -0.754 H25 EC7 36 EC7 C6 C13 C 0 1 N N N ? ? ? 2.665 2.307 0.424 C6 EC7 37 EC7 C7 C14 C 0 1 N N N ? ? ? 3.528 3.444 -0.127 C7 EC7 38 EC7 C1 C15 C 0 1 N N N ? ? ? 3.439 -1.077 0.081 C1 EC7 39 EC7 N3 N3 N 0 1 N N N ? ? ? 3.732 -2.506 -0.097 N3 EC7 40 EC7 C5 C16 C 0 1 N N N ? ? ? 4.900 -2.700 -0.966 C5 EC7 41 EC7 C2 C17 C 0 1 N N N ? ? ? 2.125 3.738 0.409 C2 EC7 42 EC7 H3 H3 H 0 1 N N N 15.592 45.737 0.358 -3.224 -1.112 -1.546 H3 EC7 43 EC7 H6 H6 H 0 1 N N N ? ? ? 2.945 1.884 1.389 H6 EC7 44 EC7 H21 H21 H 0 1 N N N ? ? ? 4.375 3.770 0.476 H21 EC7 45 EC7 H23 H23 H 0 1 N N N ? ? ? 3.674 3.488 -1.206 H23 EC7 46 EC7 H26 H26 H 0 1 N N N ? ? ? 3.665 -0.543 -0.842 H26 EC7 47 EC7 H28 H28 H 0 1 N N N ? ? ? 3.865 -2.961 0.794 H28 EC7 48 EC7 H29 H29 H 0 1 N N N ? ? ? 5.095 -3.766 -1.080 H29 EC7 49 EC7 H30 H30 H 0 1 N N N ? ? ? 4.703 -2.259 -1.943 H30 EC7 50 EC7 H31 H31 H 0 1 N N N ? ? ? 5.769 -2.217 -0.519 H31 EC7 51 EC7 H32 H32 H 0 1 N N N ? ? ? 1.348 3.975 -0.318 H32 EC7 52 EC7 H33 H33 H 0 1 N N N ? ? ? 2.050 4.258 1.364 H33 EC7 53 EC7 C18 C18 C 0 1 N N N ? ? ? 4.296 -0.518 1.218 C18 EC7 54 EC7 H27 H27 H 0 1 N N N ? ? ? 4.078 0.542 1.349 H27 EC7 55 EC7 H34 H34 H 0 1 N N N ? ? ? 4.068 -1.052 2.141 H34 EC7 56 EC7 H35 H35 H 0 1 N N N ? ? ? 5.350 -0.646 0.975 H35 EC7 57 # 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 EC7 C10 C9 SING N N 1 EC7 C13 C14 SING N N 2 EC7 C13 C12 SING N N 3 EC7 C14 N2 SING N N 4 EC7 C9 C12 SING N N 5 EC7 C9 C11 SING N N 6 EC7 C9 C8 SING N N 7 EC7 C4 N1 SING N N 8 EC7 C12 C17 SING N N 9 EC7 N2 C15 SING N N 10 EC7 N2 C16 SING N N 11 EC7 C8 N1 SING N N 12 EC7 N1 C3 SING N N 13 EC7 C17 C16 SING N N 14 EC7 C3 O DOUB N N 15 EC7 C4 H1 SING N N 16 EC7 C4 H2 SING N N 17 EC7 C8 H4 SING N N 18 EC7 C8 H5 SING N N 19 EC7 C10 H7 SING N N 20 EC7 C10 H8 SING N N 21 EC7 C10 H9 SING N N 22 EC7 C11 H10 SING N N 23 EC7 C11 H11 SING N N 24 EC7 C11 H12 SING N N 25 EC7 C12 H13 SING N N 26 EC7 C13 H14 SING N N 27 EC7 C13 H15 SING N N 28 EC7 C14 H16 SING N N 29 EC7 C14 H17 SING N N 30 EC7 C15 H18 SING N N 31 EC7 C15 H19 SING N N 32 EC7 C15 H20 SING N N 33 EC7 C17 H22 SING N N 34 EC7 C16 H24 SING N N 35 EC7 C16 H25 SING N N 36 EC7 C4 C6 SING N N 37 EC7 C6 C7 SING N N 38 EC7 C6 C2 SING N N 39 EC7 C3 C1 SING N N 40 EC7 C1 N3 SING N N 41 EC7 N3 C5 SING N N 42 EC7 C7 C2 SING N N 43 EC7 C17 H3 SING N N 44 EC7 C6 H6 SING N N 45 EC7 C7 H21 SING N N 46 EC7 C7 H23 SING N N 47 EC7 C1 H26 SING N N 48 EC7 N3 H28 SING N N 49 EC7 C5 H29 SING N N 50 EC7 C5 H30 SING N N 51 EC7 C5 H31 SING N N 52 EC7 C2 H32 SING N N 53 EC7 C2 H33 SING N N 54 EC7 C1 C18 SING N N 55 EC7 C18 H27 SING N N 56 EC7 C18 H34 SING N N 57 EC7 C18 H35 SING N N 58 # 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 EC7 SMILES ACDLabs 12.01 "C(N(C(=O)C(NC)C)CC(C1CCN(C)CC1)(C)C)C2CC2" EC7 InChI InChI 1.03 "InChI=1S/C18H35N3O/c1-14(19-4)17(22)21(12-15-6-7-15)13-18(2,3)16-8-10-20(5)11-9-16/h14-16,19H,6-13H2,1-5H3" EC7 InChIKey InChI 1.03 CNZYFGVSPPVSBV-UHFFFAOYSA-N EC7 SMILES_CANONICAL CACTVS 3.385 "CNC(C)C(=O)N(CC1CC1)CC(C)(C)C2CCN(C)CC2" EC7 SMILES CACTVS 3.385 "CNC(C)C(=O)N(CC1CC1)CC(C)(C)C2CCN(C)CC2" EC7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C(=O)N(CC1CC1)CC(C)(C)C2CCN(CC2)C)NC" EC7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)N(CC1CC1)CC(C)(C)C2CCN(CC2)C)NC" # 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 EC7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide" EC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(cyclopropylmethyl)-2-(methylamino)-~{N}-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]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 EC7 "Create component" 2017-12-21 RCSB EC7 "Modify name" 2018-01-16 RCSB EC7 "Initial release" 2018-01-24 RCSB #