data_E8B # _chem_comp.id E8B _chem_comp.name "~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-27 _chem_comp.pdbx_modified_date 2018-06-01 _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 282.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8B _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 6FUJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 E8B N1 N1 N 0 1 N N N 9.865 47.285 72.554 -6.743 -0.928 0.603 N1 E8B 1 E8B C4 C1 C 0 1 N N N 8.563 47.794 72.979 -6.124 -0.541 -0.672 C4 E8B 2 E8B C7 C2 C 0 1 Y N N 8.292 49.238 72.649 -4.872 0.253 -0.402 C7 E8B 3 E8B C8 C3 C 0 1 Y N N 7.169 49.814 73.216 -3.660 -0.395 -0.275 C8 E8B 4 E8B C10 C4 C 0 1 Y N N 6.800 51.146 72.902 -2.503 0.340 -0.025 C10 E8B 5 E8B C13 C5 C 0 1 Y N N 8.761 51.346 71.572 -3.793 2.364 -0.040 C13 E8B 6 E8B C15 C6 C 0 1 Y N N 9.081 50.005 71.815 -4.938 1.630 -0.288 C15 E8B 7 E8B C17 C7 C 0 1 Y N N 5.617 51.781 73.556 -1.197 -0.351 0.112 C17 E8B 8 E8B C20 C8 C 0 1 Y N N 3.836 53.435 73.503 1.176 -0.268 0.495 C20 E8B 9 E8B C21 C9 C 0 1 Y N N 3.478 53.118 74.781 1.240 -1.650 0.368 C21 E8B 10 E8B O30 O1 O 0 1 N N N 3.244 53.848 70.769 3.553 -0.889 -0.525 O30 E8B 11 E8B C29 C10 C 0 1 N N N 3.040 54.699 71.620 3.517 0.059 0.231 C29 E8B 12 E8B C31 C11 C 0 1 N N N 2.477 56.076 71.270 4.789 0.780 0.596 C31 E8B 13 E8B C34 C12 C 0 1 N N N 3.566 57.101 70.812 5.972 0.121 -0.117 C34 E8B 14 E8B C40 C13 C 0 1 N N N 4.348 56.662 69.559 5.823 0.304 -1.628 C40 E8B 15 E8B C36 C14 C 0 1 N N N 4.545 57.538 71.921 7.275 0.773 0.350 C36 E8B 16 E8B N27 N2 N 0 1 N N N 3.236 54.512 72.844 2.340 0.467 0.744 N27 E8B 17 E8B C18 C15 C 0 1 Y N N 4.932 52.794 72.922 -0.042 0.384 0.367 C18 E8B 18 E8B C23 C16 C 0 1 Y N N 4.151 52.099 75.458 0.092 -2.379 0.120 C23 E8B 19 E8B C25 C17 C 0 1 Y N N 5.224 51.434 74.868 -1.124 -1.737 -0.009 C25 E8B 20 E8B C11 C18 C 0 1 Y N N 7.623 51.941 72.077 -2.576 1.726 0.095 C11 E8B 21 E8B H1 H1 H 0 1 N N N 9.950 46.324 72.817 -6.928 -0.118 1.175 H1 E8B 22 E8B H2 H2 H 0 1 N N N 9.947 47.367 71.561 -7.585 -1.461 0.448 H2 E8B 23 E8B H4 H4 H 0 1 N N N 7.786 47.184 72.495 -5.872 -1.436 -1.240 H4 E8B 24 E8B H5 H5 H 0 1 N N N 8.493 47.677 74.071 -6.823 0.068 -1.246 H5 E8B 25 E8B H6 H6 H 0 1 N N N 6.566 49.242 73.906 -3.609 -1.470 -0.369 H6 E8B 26 E8B H7 H7 H 0 1 N N N 9.431 51.938 70.966 -3.850 3.439 0.048 H7 E8B 27 E8B H8 H8 H 0 1 N N N 9.951 49.568 71.347 -5.888 2.133 -0.392 H8 E8B 28 E8B H9 H9 H 0 1 N N N 2.676 53.654 75.268 2.189 -2.157 0.462 H9 E8B 29 E8B H10 H10 H 0 1 N N N 1.971 56.481 72.159 4.716 1.824 0.290 H10 E8B 30 E8B H11 H11 H 0 1 N N N 1.748 55.956 70.455 4.940 0.728 1.674 H11 E8B 31 E8B H12 H12 H 0 1 N N N 3.016 58.008 70.521 5.992 -0.942 0.120 H12 E8B 32 E8B H13 H13 H 0 1 N N N 5.091 57.431 69.302 5.802 1.368 -1.865 H13 E8B 33 E8B H14 H14 H 0 1 N N N 4.861 55.710 69.762 6.665 -0.165 -2.136 H14 E8B 34 E8B H15 H15 H 0 1 N N N 3.650 56.531 68.719 4.894 -0.160 -1.961 H15 E8B 35 E8B H16 H16 H 0 1 N N N 3.977 57.849 72.810 7.382 0.642 1.426 H16 E8B 36 E8B H17 H17 H 0 1 N N N 5.203 56.696 72.182 8.118 0.303 -0.158 H17 E8B 37 E8B H18 H18 H 0 1 N N N 5.154 58.381 71.561 7.255 1.836 0.113 H18 E8B 38 E8B H19 H19 H 0 1 N N N 2.913 55.247 73.441 2.300 1.270 1.287 H19 E8B 39 E8B H20 H20 H 0 1 N N N 5.255 53.104 71.939 -0.094 1.458 0.465 H20 E8B 40 E8B H21 H21 H 0 1 N N N 3.835 51.822 76.453 0.147 -3.453 0.021 H21 E8B 41 E8B H22 H22 H 0 1 N N N 5.750 50.661 75.408 -2.019 -2.310 -0.203 H22 E8B 42 E8B H23 H23 H 0 1 N N N 7.374 52.967 71.851 -1.683 2.300 0.289 H23 E8B 43 # 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 E8B C40 C34 SING N N 1 E8B O30 C29 DOUB N N 2 E8B C34 C31 SING N N 3 E8B C34 C36 SING N N 4 E8B C31 C29 SING N N 5 E8B C13 C15 DOUB Y N 6 E8B C13 C11 SING Y N 7 E8B C29 N27 SING N N 8 E8B C15 C7 SING Y N 9 E8B C11 C10 DOUB Y N 10 E8B N1 C4 SING N N 11 E8B C7 C4 SING N N 12 E8B C7 C8 DOUB Y N 13 E8B N27 C20 SING N N 14 E8B C10 C8 SING Y N 15 E8B C10 C17 SING N N 16 E8B C18 C20 DOUB Y N 17 E8B C18 C17 SING Y N 18 E8B C20 C21 SING Y N 19 E8B C17 C25 DOUB Y N 20 E8B C21 C23 DOUB Y N 21 E8B C25 C23 SING Y N 22 E8B N1 H1 SING N N 23 E8B N1 H2 SING N N 24 E8B C4 H4 SING N N 25 E8B C4 H5 SING N N 26 E8B C8 H6 SING N N 27 E8B C13 H7 SING N N 28 E8B C15 H8 SING N N 29 E8B C21 H9 SING N N 30 E8B C31 H10 SING N N 31 E8B C31 H11 SING N N 32 E8B C34 H12 SING N N 33 E8B C40 H13 SING N N 34 E8B C40 H14 SING N N 35 E8B C40 H15 SING N N 36 E8B C36 H16 SING N N 37 E8B C36 H17 SING N N 38 E8B C36 H18 SING N N 39 E8B N27 H19 SING N N 40 E8B C18 H20 SING N N 41 E8B C23 H21 SING N N 42 E8B C25 H22 SING N N 43 E8B C11 H23 SING N N 44 # 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 E8B InChI InChI 1.03 "InChI=1S/C18H22N2O/c1-13(2)9-18(21)20-17-8-4-7-16(11-17)15-6-3-5-14(10-15)12-19/h3-8,10-11,13H,9,12,19H2,1-2H3,(H,20,21)" E8B InChIKey InChI 1.03 ZTMBFIOZACRTLO-UHFFFAOYSA-N E8B SMILES_CANONICAL CACTVS 3.385 "CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2" E8B SMILES CACTVS 3.385 "CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2" E8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN" E8B SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN" # 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 E8B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E8B "Create component" 2018-02-27 EBI E8B "Initial release" 2018-06-06 RCSB #