data_7LB # _chem_comp.id 7LB _chem_comp.name "(E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 268.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LB _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 5TVC _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 7LB C4 C1 C 0 1 N N N 27.919 -5.365 4.835 -6.097 0.558 1.131 C4 7LB 1 7LB C5 C2 C 0 1 N N N 29.404 -8.755 5.597 -3.526 -1.240 -0.865 C5 7LB 2 7LB C6 C3 C 0 1 N N N 28.133 -9.613 5.775 -2.551 -0.110 -0.659 C6 7LB 3 7LB C11 C4 C 0 1 Y N N 23.764 -12.254 5.327 1.392 2.841 0.090 C11 7LB 4 7LB C7 C5 C 0 1 N N N 27.041 -9.832 4.774 -1.265 -0.371 -0.467 C7 7LB 5 7LB C8 C6 C 0 1 Y N N 25.950 -10.650 5.117 -0.309 0.737 -0.265 C8 7LB 6 7LB C9 C7 C 0 1 Y N N 25.031 -10.829 4.122 1.052 0.475 -0.072 C9 7LB 7 7LB C10 C8 C 0 1 Y N N 24.109 -11.825 4.034 1.910 1.552 0.108 C10 7LB 8 7LB C13 C9 C 0 1 Y N N 25.700 -11.253 6.343 -0.746 2.062 -0.274 C13 7LB 9 7LB N3 N1 N 0 1 N N N 28.076 -6.746 5.282 -5.427 0.097 -0.093 N3 7LB 10 7LB C1 C10 C 0 1 N N N 30.469 -6.640 5.513 -5.581 -2.344 0.031 C1 7LB 11 7LB C15 C11 C 0 1 Y N N 22.686 -10.990 2.332 3.708 0.075 0.217 C15 7LB 12 7LB C16 C12 C 0 1 Y N N 22.174 -11.462 1.118 4.353 -0.356 -0.933 C16 7LB 13 7LB C17 C13 C 0 1 Y N N 21.954 -10.578 0.050 4.828 -1.651 -1.013 C17 7LB 14 7LB C18 C14 C 0 1 Y N N 22.319 -9.233 0.115 4.661 -2.517 0.052 C18 7LB 15 7LB C19 C15 C 0 1 Y N N 22.915 -8.788 1.264 4.018 -2.090 1.199 C19 7LB 16 7LB C2 C16 C 0 1 N N S 29.297 -7.430 4.880 -4.659 -1.130 0.158 C2 7LB 17 7LB C20 C17 C 0 1 Y N N 23.235 -9.732 2.209 3.546 -0.795 1.286 C20 7LB 18 7LB N12 N2 N 0 1 Y N N 24.560 -12.051 6.451 0.104 3.052 -0.094 N12 7LB 19 7LB O14 O1 O 0 1 N N N 23.039 -11.991 3.207 3.240 1.348 0.299 O14 7LB 20 7LB H41 H1 H 0 1 N N N 26.962 -4.966 5.203 -6.658 1.467 0.917 H41 7LB 21 7LB H42 H2 H 0 1 N N N 28.746 -4.756 5.229 -6.779 -0.215 1.484 H42 7LB 22 7LB H43 H3 H 0 1 N N N 27.931 -5.332 3.736 -5.351 0.763 1.898 H43 7LB 23 7LB H51 H4 H 0 1 N N N 30.130 -9.366 5.040 -3.940 -1.184 -1.872 H51 7LB 24 7LB H52 H5 H 0 1 N N N 29.796 -8.546 6.603 -3.012 -2.193 -0.736 H52 7LB 25 7LB H6 H6 H 0 1 N N N 28.019 -10.110 6.727 -2.899 0.912 -0.668 H6 7LB 26 7LB H9L H7 H 0 1 N N N 22.825 -12.772 5.456 2.054 3.682 0.234 H9L 7LB 27 7LB H7 H8 H 0 1 N N N 27.091 -9.367 3.800 -0.917 -1.394 -0.458 H7 7LB 28 7LB H9 H9 H 0 1 N N N 25.037 -10.104 3.322 1.424 -0.539 -0.059 H9 7LB 29 7LB H9M H10 H 0 1 N N N 26.364 -11.110 7.183 -1.794 2.277 -0.422 H9M 7LB 30 7LB H32 H11 H 0 1 N N N 28.044 -6.746 6.281 -6.091 -0.038 -0.840 H32 7LB 31 7LB H11 H13 H 0 1 N N N 31.422 -7.116 5.240 -5.012 -3.254 0.216 H11 7LB 32 7LB H12 H14 H 0 1 N N N 30.456 -5.605 5.141 -6.388 -2.265 0.759 H12 7LB 33 7LB H13 H15 H 0 1 N N N 30.361 -6.638 6.608 -6.002 -2.377 -0.975 H13 7LB 34 7LB H16 H16 H 0 1 N N N 21.947 -12.512 1.002 4.484 0.320 -1.765 H16 7LB 35 7LB H17 H17 H 0 1 N N N 21.488 -10.951 -0.850 5.331 -1.987 -1.908 H17 7LB 36 7LB H18 H18 H 0 1 N N N 22.137 -8.565 -0.714 5.033 -3.529 -0.013 H18 7LB 37 7LB H19 H19 H 0 1 N N N 23.125 -7.740 1.421 3.889 -2.769 2.029 H19 7LB 38 7LB H2 H20 H 0 1 N N N 29.407 -7.528 3.790 -4.238 -1.097 1.163 H2 7LB 39 7LB H20 H21 H 0 1 N N N 23.994 -9.461 2.928 3.044 -0.462 2.182 H20 7LB 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 7LB C17 C18 DOUB Y N 1 7LB C17 C16 SING Y N 2 7LB C18 C19 SING Y N 3 7LB C16 C15 DOUB Y N 4 7LB C19 C20 DOUB Y N 5 7LB C20 C15 SING Y N 6 7LB C15 O14 SING N N 7 7LB O14 C10 SING N N 8 7LB C10 C9 DOUB Y N 9 7LB C10 C11 SING Y N 10 7LB C9 C8 SING Y N 11 7LB C7 C8 SING N N 12 7LB C7 C6 DOUB N E 13 7LB C4 N3 SING N N 14 7LB C2 N3 SING N N 15 7LB C2 C1 SING N N 16 7LB C2 C5 SING N N 17 7LB C8 C13 DOUB Y N 18 7LB C11 N12 DOUB Y N 19 7LB C5 C6 SING N N 20 7LB C13 N12 SING Y N 21 7LB C4 H41 SING N N 22 7LB C4 H42 SING N N 23 7LB C4 H43 SING N N 24 7LB C5 H51 SING N N 25 7LB C5 H52 SING N N 26 7LB C6 H6 SING N N 27 7LB C11 H9L SING N N 28 7LB C7 H7 SING N N 29 7LB C9 H9 SING N N 30 7LB C13 H9M SING N N 31 7LB N3 H32 SING N N 32 7LB C1 H11 SING N N 33 7LB C1 H12 SING N N 34 7LB C1 H13 SING N N 35 7LB C16 H16 SING N N 36 7LB C17 H17 SING N N 37 7LB C18 H18 SING N N 38 7LB C19 H19 SING N N 39 7LB C2 H2 SING N N 40 7LB C20 H20 SING N N 41 # # 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 7LB SMILES ACDLabs 12.01 "CNC(C[C@H]=Cc1cncc(c1)Oc2ccccc2)C" 7LB InChI InChI 1.03 "InChI=1S/C17H20N2O/c1-14(18-2)7-6-8-15-11-17(13-19-12-15)20-16-9-4-3-5-10-16/h3-6,8-14,18H,7H2,1-2H3/b8-6+/t14-/m0/s1" 7LB InChIKey InChI 1.03 MVYJEPAEKWWVOZ-OWNNVSBGSA-N 7LB SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](C)C/C=C/c1cncc(Oc2ccccc2)c1" 7LB SMILES CACTVS 3.385 "CN[CH](C)CC=Cc1cncc(Oc2ccccc2)c1" 7LB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C/C=C/c1cc(cnc1)Oc2ccccc2)NC" 7LB SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC=Cc1cc(cnc1)Oc2ccccc2)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 7LB "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine" 7LB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E},2~{S})-~{N}-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7LB "Create component" 2016-11-09 RCSB 7LB "Initial release" 2016-11-30 RCSB 7LB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7LB _pdbx_chem_comp_synonyms.name "(2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##